Version 4.2 (May 2002) Constants for molecules of astrophysical interest in the gas phase: photodissociation, microwave and infrared spectra. J. Crovisier Observatoire de Paris, Section de Meudon F-92195 Meudon, France Jacques.Crovisier@obspm.fr 1. Introduction. This document is a compilation of references for molecular data relevant to radio and infrared observations of molecules, radicals and ions of astrophysical interest. It was started in 1989 within the working group "Laboratory Spectroscopy for ISO" (Encrenaz et al. 1992). It was originally intended for the preparation of observations with ISO, but it may be useful for all kinds of astrophysical observations (from the ground or from space) in the radio and infrared domains. This compilation includes 245 species, representing all (or almost all) molecules detected at the present time in the interstellar medium, in comets and in planetary atmospheres (except the Earth), as well as several other molecules, not yet detected, but which are believed to be of astrophysical impor- tance (such as those suggested by Turner, 1992). Isotopic species (with the exception of a few deuterated species) are not systematically included. Section 7 gives the list of the molecules. The rationale to establish this compilation was first to search in the previous compilations listed below (Sections 3 and 6), then to search in the recent literature for recent works not reported in pre- vious compilations (this second search being still far from complete at the present stage). Thus the re- ferences are far from being comprehensive. The idea is to provide the reader with the references to the most recent works, where more comprehensive references can be generally found. This compilation is given without warranty. It has not been cautiously proof-read. Therefore, the reader who plans to use the data is invited to check them with the original publications. No serious effort of selection within the available data has been made and the quoted works are not guaranteed to be the best ones or the most up-to-date. Acknowledgements. This work benefited from the support and advices of many colleagues. 2. Availability This compilation is freely available from the web page at URL : http://wwwusr.obspm.fr/~crovisie/basemole/ An instruction text file gives instructions on how to recover the files and on their format. 3. Description of the entries for individual molecules. The known data for each molecule are summarized in one or two pages in the following way: - Formula in alphabetical order of the elements, usual formula (in developed form), name (official designation), other name(s) (optional). - Electronic state of the ground state and symmetry (point group) . - Photodissociation rates: - in the Solar System, at 1 AU from Sun (relevant for cometary or aeronomical studies); - in the interstellar medium: we give the rate evaluated by van Dishoeck (1988), assuming the UV radiation field of Mathis et al. (1983, Astron. Astrophys. 128, 212), and that of Ro- berge et al. (1991). - Fundamental vibrational modes: - numbering; - symmetry species; - fundamental frequency; - band strength measured in the laboratory (generally in units of cm-2 atm-1 at STP); "na" means that the band is not active (dipolar transition not allowed). - Einstein A-coefficient of the band; - excitation rate (g-factor) of the band by the Sun at 1 AU (relevant for cometary or aeronomical studies); - mode assignation; - references to vibrational data. The modes are ordered first into symmetry species, then, within each species, by increasing fre- quency. An exception is made for linear triatomics, for which, following the tradition, _2 is the bending mode. - Electronic bands (optional, when such bands occur in the IR range; the frequency cut-off is fixed around 10 000 cm-1). - Rotational structure and constants: - A, B, C constants, dipolar moments; - references to rotational structure. - Astrophysical detections: - where this molecule is observed, and which kind of transitions are observed; - references to first astrophysical detections (optional). Uncertain or speculative numerical values (e.g. from ab initio calculations) are given between paren- theses. All references are given with the full titles of the papers so that the reader could have an idea of their contents (when the titles are not explicit enough, further indications are given in italics). General refe- rences already listed in Section 6 are only mentioned in abridged form. Texts in italics are personal comments. X's may replace lacking data. 4. A guided tour to available data bases and compilations. 4.1 Rotational structure and rotational constants. The rotational constants and transitions of several molecules (28 plus isotopic species) are re- viewed in a series of papers in the J. Phys. Chem. Ref. Data. Lovas and Tieman 1974 and Lovas 1978 have compiled the rotational spectral lines ob- served and reported in the open literature for 83 diatomic and 54 triatomic molecules, respectively, with derived molecular constants. Landolt-Börnstein 1982 gives a comprehensive compilation of molecular constants (for molecules and radicals, but not ions) including rotational constants and dipolar moments, but not vi- brational constants. Lovas 1991 lists all the molecular lines observed in radio astronomy. It may be consulted at the internet address http://physics.nist.gov/PhysRefData/micro/html/intro.html. An ex- tended version of this work in computer readable form ("Spectral Line Atlas for Interstellar Molecules") lists all measured and computed microwave transitions of these molecules, with references; the line strengths and Einstein A-coefficients are given for some of the molecules (to our knowledge, the 1986 version has not been updated). Poynter & Pickett (Poynter and Pickett 1984; Pickett, Poynter and Cohen 1991) is the JPL submillimetre, millimetre and microwave spectral line catalogue (aka JPL molecular data base). It lists transitions of 273 atoms and molecules, with isotopic species, in computer readable form. The data result from comprehensive modelling of each molecule. Einstein A-coefficients may be easily obtained from the base. A hard-copy document gives details on the use of the base as well as comprehensive references for each molecule. The last updated version can be obtained by anonymous ftp to ftp.spec.jpl.nasa.gov and may be consulted at the internet address http://spec.jpl.nasa.gov. The Cologne spectroscopy group is currently providing their results in the same format as the JPL molecular data base (Müller et al. 2001; http://www.cdms.de). GEISA, HITRAN, and ATMOS (see 3.2) include the rotational transitions of a few molecules. MOGADOC is a machine-readable literature compilation on free molecules established for mi- crowave spectroscopy, molecular radio astronomy, and gas-phase electron diffraction, with a special in- terest on structural formulas and parameters. 4.2 Vibrational structure and vibrational constants. Huber and Herzberg 1979 give a comprehensive review with detailed references for di- atomic species. Reference updates for this work are compiled by Bernath and McLeod (2001, DiRef project). For polyatomic species, the compilation of Herzberg III (1966) has not been updated. Band strengths are not reported. Shimanouchi I and II give a compilation of fundamental vibrational frequencies for 223 and 212 molecules, respectively. Selected values of the frequencies are given, together with observed in- frared and Raman spectral data and references to the original literature. The selection of vibrational fundamentals has been based on studies of the spectral data and normal-coordinate analyses. Jacox 1984, 1988 & 1990 has achieved a compilation of band centre evaluations for uns- table species (radicals and ions). A recent compilation of references to high-resolution spectra of tran- sient molecules is given by Bernath1990. Pugh and Rao 1976 give a compilation of vibrational band strengths for 70 molecules (and some isotopic species) of less than 6 atoms. Smith et al. 1985 and Smith et al. 1992 have up- dated and completed this compilation for 60 species. GEISA and HITRAN are two similar data bases (basically using the same origins of information) accessible by computer. They list the microwave and IR transitions of molecules of atmospheric inter- est (more than 500 000 transitions for 41 species, plus isotopic species, are listed in the last version of GEISA). The line strengths are given, and the Einstein A-coefficients may be retrieved. Information on HITRAN can be obtained at the internet address http://www.hitran.com and a CDROM version is available. ATMOS is a similar data base, with the same sources plus updates, but is not publicly ac- cessible. Guelachvili and Rao I & II are compilations of accurate wavenumbers of the vibrational bands of selected species, for wavelength calibration purpose. Several atlases of infrared laboratory spectra are commercially available (Sadtler 1972, Aldrich 1989). 4.3 General Molecular data are regularly reported in a large variety of international publications. The most im- portant ones are the Journal of Chemical Physics, the Journal of Molecular Spectroscopy , and the As- trophysical Journal. The Berkeley Newsletter, published bi-monthly, gives comprehensive references to all new publications concerning the spectroscopy and structure of small molecules. A project similar to the present one, in the visible and UV ranges (although in a somewhat diffe- rent spirit), is presently undertaken by Kim and A'Hearn (1993). 5. Identified problems Photodissociation rates are reliably known for most of the common molecules which have well- measured UV absorption spectra in the laboratory. This is not the case for ions and radicals, for which practically nothing is known. Rotational data are generally very well-known, due to the development of radio astronomy. Al- though most data bases do not extend further than the submillimetre region, they could be extrapola- ted to the far IR, through modelling from known rotational constants. Although such extrapolations may not be accurate enough for heterodyne observations, they should be sufficient for ISO observations. Vibrational data are not as well known as rotational data, especially for radical and ions which can be difficultly observed in the laboratory, or for complex molecules which have rich vibrational spectra. For some transient species, the vibrational fundamental frequencies are only know from cold matrix measurements and may significantly differ from vibrational frequencies in the gas phase. At the pre- sent time, vibrational band strengths are only known for a very limited number of radicals and ions. Ho- wever, ab initio calculations are available in some cases for these species. Infrared electronic transitions are only known for a few species (Bernath, 1992). A special effort on this topic is necessary, since the strength of electronic transitions is generally much larger than that of vibrational transitions. Strengths for vibrational hot bands are generally completely unknown (even for common simple molecules when the lower level is at relatively high energy). This is a problem since these bands may be readily excited through fluorescence in astrophysical conditions. 6. Band intensities, Einstein A-coefficients and dipolar moments Although the basic parameter for the computation of line intensities is the Einstein coefficient for spontaneous emission A, this parameter is rarely directly given in the literature. In the literature of infrared spectroscopic laboratory measurements, a considerable creative ef- fort has been made to use a large variety of units for band and line absorption intensities. This problem was reviewed by Pugh and Rao (1976) and Smith et al. (1992) who gave the conversion formulas for most units (but not for all of them). In the present compilation, the laboratory band strengths are generally converted to cm-2 atm-1 at STP (except in a few cases where the strength may be given in cm-2 atm-1 at a slightly different temperature, or at an unknown temperature). The Einstein A-coefficient (in s-1) of a vibrational band has a physical meaning: it is the inverse of the life time of the upper level, which does not, in first approximation, depend upon the rotational dis- tribution. It is related to the band intensity S (in cm-2 atm-1 at STP) through: A = 3.080 x 10-8 _2 S Zvib / _ for a fundamental band of frequency _ (in cm-1). Zvib is the vibrational partition function; for molecules without internal rotation and bending modes at low frequencies, Zvib is close to 1 at room temperature and may be neglected. _ is the degeneracy of the band; bands of symmetry species e, _, _... are doubly degenerate; those of species f are triply degenerate. In some cases (especially for the results of ab initio calculations), instead of the band intensity S, the dipolar moment of the transition is given (or rather, strictly speaking for a vibrational band, the deri- vative of the electric dipolar moment with respect to normal coordinate _ / q, which has the same unit as _). It is related to A through: A = 0.313 10-6 [_ / q ]2 _3 / _ (for _ / q in debyes). Finally, the excitation rate g of a fundamental vibrational band by a blackbody of solid angle _ and temperature Tb is: g = _ / 4 _ A [ exp( h c _ / k Tb) -1]-1. Here, these rates are listed for excitation by the Sun at 1 AU, assuming Tb = 5770 K and _ / 4 _ = 5.42 x 10-6. 7. General references Aldrich 1989. The Aldrich Library of FT-IR Spectra: Vapor Phase, Vol. 3. C.J. Pouchert, Aldrich Chemi- cal, Milwaukee, WI. ATMOS. Molecular line parameters for the atmospheric trace molecule spectroscopy experiment. Brown, L.R., Farmer, C.B., Rinsland, C.P., Toth, R.A. 1987. Appl. Optics. 26, 5154-5182. See also http://remus.jpl.nasa.gov/atmos/atmos.html. Berkeley Newsletter. Analysis of Molecular Spectra. Published by J.G. Phillips, S.P. Davis and D.M. Eakin, University of California, Berkeley. Bernath, P.F. 1990. High resolution infrared spectroscopy of transient molecules. Ann. Rev. Phys. Chem. 41, 91-122. Bernath, P.F. 1992. Atomic and molecular data needed for analysis of infrared spectra from ISO and SIRTF. In Atomic and Molecular Data for Space Astronomy, Needs, Analysis and Availability. Edts P.L. Smith and W.L. Wiese, Springer Verlag, p. 69-83. Bernath, P.F., McLeod, S. 2001. DiRef, a database of references associated with the spectra of diatomic molecules. J. Mol. Spec. 207, 287. http://diref.uwaterloo.ca Cologne. Müller, H.S.P., Thorwirth, S., Roth, D.A., Winnewisser, G. 2001. The Cologne Data Base for Molecular Spectroscopy, CDMS. Astron. Astrophys. 370, L49-L52. http://www.cdms.de Encrenaz, T., Crovisier, J., d'Hendecourt, L., Lamy, P., Tully, J.A. 1992. Laboratory spectroscopy for ISO. Report of the ISO working group. In Infrared Astronomy with ISO.Edts T. Encrenaz and M.F. Kessler. Nova Science Publishers, p. 141-158. GEISA. Gestion et étude des informations spectroscopiques atmosphériques. Jacquinet-Husson, N., Arié, E., Ballard, J., Barbe, A., Bjoraker, G., Bonnet, B., Brown, R., Camy-Peyret, C., Champion, J.P., Chédin, A., Chursin, A., Clerbaux, C., Duxbury, G., Flaud, J.M., Fourrié, N., Fayt, A., Graner, G., Gamache, R., Goldman, A., Golovko, Vl., Guelachvilli, G., Hartmann, J.M., Hilico, J.C., Hillman, J., Lefèvre, G., Lellouch, E., Mikhaïlenko, S.N., Naumenko, O.V., Nemtchinov, V., Newnham, D.A., Nikitin, A., Orphal, J., Perrin, A., Reuter, D.C., Rinsland, C.P.,L.Rosenmann, L., Rothman, L.S., Scott, N.A., Selby, J., Sinitsa, L.N., Sirota, J.M., Smith, A.M., Smith, K.M., Tyuterev, Vl.G., Tipping, R.H., Urban, S.,Varanasi, P., and Weber, M. 1999. The 1997 spectroscopic GEISA databank. J. Quant. Spect. Rad. Transfer, 62, 205--254. See also http://www.ara.polytechnique.fr/alexei_index.html. Guelachvili and Rao I. Guelachvili, G., Rao, K.N. 1986. Handbook of Infrared Standards I. Acade- mic Press, Inc. Guelachvili and Rao II. Guelachvili, G., Rao, K.N. 1993. Handbook of Infrared Standards II. With Spectral Coverage of 1.4 _m-4 _m and 6.2 _m-7.7 _m. Academic Press, Inc. Herzberg I. Herzberg, G. 1950. Molecular Spectra and Molecular Structure.I. Spectra of Diatomic Molecules. Van Nostrand Reinhold Comp., New York. (Reedition 1989, Krieger Publ. Comp., Malabar, Florida.) Herzberg II. Herzberg, G. 1945. Molecular Spectra and Molecular Structure.II. Infrared and Raman Spectra of Polyatomic Molecules. Van Nostrand Reinhold Comp., New York. (Reedition 1991, Krieger Publ. Comp., Malabar, Florida.) Herzberg III. Herzberg, G. 1966. Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules. Van Nostrand Reinhold Comp., New York. (Reedition 1991, Krieger Publ. Comp., Malabar, Florida.) HITRAN High-resolution transmission molecular absorption database (previously known as: AFGL Airforce Geophysics Laboratory atmospheric absorption line parameters compilation). Rothman, L.S., Rinsland, C.P., Goldman, A., Massie, S.T., Edwards, D.P., Flaud, J.-M., Perrin, A., Camy- Peyret, C., Dana, V., Mandin, J.-Y., Schroeder, J., McCann, A., Gamache, R.R., Wattson, R.B., Yoshino, K., Chance, K.V., Jucks, K.W., Brown, L.R., Nemtchinov, V., Varanasi, P. 1998. The HITRAN molecular spectroscopic database and HAWKS (HITRAN atmospheric workstation): 1996 edition. J. Quant. Spect. Rad. Trans. 60, 665-710. Also http://www.hitran.com. Huber, K.P., Herzberg, G. 1979. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic molecules. Van Nostrand Reinhold Comp., New York. http://webbook.nist.gov/chemistry/ Huebner, W.F., Keady, J.J., Lyon, S.P. 1992. Solar photorates for planetary atmospheres and atmos- pheric pollutants. Astrophys. Space Science 195, 1-294. Also: http://www.space.swri.edu/amop/ Jacox, M.E. 1984. Ground-state vibrational energy levels of polyatomic transient molecules. J. Phys.Chem. Ref. Data 13, 945. Jacox, M.E. 1988. Electronic energy levels of small polyatomic transient molecules. J. Phys.Chem. Ref. Data 17, 269-511. Jacox, M.E. 1990. Vibrational and electronic energy levels of polyatomic transient molecules. Sup- plement 1. J. Phys.Chem. Ref. Data 19, 1387-1546. Kim, S.A., A'Hearn, M.F. 1993. UV and visible line atlas (UVLA) for atoms and molecules in the atmos- pheres of planets and comets. Project. Landolt-Börnstein. 1982. Numerical Data and Functional Relationships in Science and Techno- logy. Edt. K.-H. Hellwege. Group II: Atomic and Molecular Physics. Vol. 14: Molecular constants, mostly from microwave, molecular beam, and electron resonance spectroscopy. Springer Verlag, Berlin. Lovas, F.J. 1978. Microwave spectral tables II. Triatomic molecules. J. Phys. Chem. Ref. Data 7, 1445-1750. Lovas, F.J. 1992. Recommended rest frequencies for observed interstellar molecular microwave tran- sitions - 1991 revision. J. Phys. Chem. Ref. Data 21, 181-272. Also: http://physics.nist.gov/restfreq. Lovas, F.J., Suenram, R.D. 1989. Microwave spectral tables. III. Hydrocarbons, CH to C10H10. J. Phys. Chem. Ref. Data 18, 1245. Lovas, F.J., Tieman, E. 1974. Microwave spectral tables I. Diatomic molecules. J. Phys. Chem. Ref. Data 3, 609-761. MOGADOC Molecular Gas-Phase Documentation. Vogt, J. 1992. MOGADOC: a bibliographic nume- rical resource for gas phase molecular spectroscopy and structure. J. Mol. Spect. 155, 413- 416. Vogt, J., Mez-Stark, B., Vogt, N., Hutter, W. 1999. MOGADOC ‹ a data base for gasphase molecular spectroscopy and structure. J. Mol. Struct. 485-486, 249-256 Also: http://www.uni-ulm.de/strudo/mogadoc/ Pickett H.M., Poynter, R.L., Cohen, E.A., Delitsky, M.L., Pearson, J.C., Müller, H.S.P. 1998. Submillimeter, millimeter and microwave spectral line catalogue. J. Quant. Spectrosc. Radiat. Transfer 60, 883-890. Also: http://spec.jpl.nasa.gov Poynter R.L., Pickett H.M. 1984. Submillimeter, millimeter and microwave spectral line catalogue. JPL publication 80-23, revision 2. Also: magnetic tape version (1991). See also ibid. 1985, Appl. Opt. 24, 2235. Pugh, L.A., Rao, K.N. 1976. Intensities from infrared spectra. In Molecular spectroscopy: Modern re- search, Edt. K.N. Rao, Academic Press, Vol. II p.165. Roberge, W.G., Jones, D., Leep, S., Dalgarno, A. 1991. Interstellar photodissociation and photoioni- zation rates. Astrophys. J. Supl. Series 77, 287-297. Sadtler 1972. Sadtler Reference Spectra - Gases & Vapors High Resolution Infrared. Philadelphia: Sadtler Research Laboratories, Inc. Shimanouchi I. Tables of molecular vibrational frequencies. Consolidated volume I. Shimanouchi, T. 1972. Nat. Stand. Ref. Data Series 39, 1-160. Shimanouchi II. Tables of molecular vibrational frequencies. Consolidated volume II. Shimanouchi, T. 1977. J. Phys. Chem. Ref. Data 6, 993-1102. Smith, M.A.H., Rinsland, C.P., Fridovich, B., Rao, K.N. 1985. Intensities and collision broadening pa- rameters from infrared spectra. In Molecular spectroscopy: Modern research, Edt. K.N. Rao, Academic Press, Vol. III p.111. Smith, M.A.H., Rinsland, C.P., Devi, V.M., Rothman, L.S., Rao, K.N. 1992. Intensities and collision- broadening parameters from infrared spectra: an update. In Spectroscopy of the Earth's At- mosphere and Interstellar Medium, Edts K.N. Rao and A; Weber, Academic Press, p. 153-260. Turner, B.E. 1992. What species remain to be seen ? In Astrochemistry of Cosmic Phenomena, IAU Symp. No 150, Edt. P.D. Singh, Kluwer Academic Publ., p. 181-192. van Dishoeck, E.F. 1988. Photodissociation and photoionization processes. In Rate Coefficients in Astrochemistry, Edts T.J. Millar and D.A. Williams, Kluwer Academic Publ., p. 49. 8. Index This index follows the order in which the molecules are organized in the compilation. Molecules are divided into two groups: (a) those containing no carbon atoms, which are arranged with the elemen- tal symbols of the empirical formulas in alphabetical order and are listed alphabetically, and in as- cending order of the empirical formula subscripts; (b) molecules containing carbon, which are orde- red in the same way except that carbon is listed first and hydrogen second. Deuterated species are listed after the corresponding main isotopic species. Species not containing carbon AlCl AlCl Aluminium Chloride 1 AlF AlF Aluminium Fluoride 2 AlH AlH Aluminium Hydride 3 AlHO AlOH 4 AlO AlO Aluminium Monoxide 5 AsH3 AsH3 Arsine 6 BrH HBr Hydrogen Bromide 7 CaH CaH Calcium Hydride 8 CaHO CaOH Calcium Hydroxide 9 CaO CaO Calcium Monoxide 10 CaS CaS Calcium Suphide 11 ClH HCl Hydrogen Chloride 12 ClHO HOCl Hypochlorous Acid 13 ClK KCl Potassium Chloride 14 ClNa NaCl Sodium Chloride 15 ClO ClO Chlorine Monoxide 16 FH HF Hydrogen Fluoride 17 FeO FeO Iron Monoxide 18 FeS FeS Iron Sulphide 19 GeH4 GeH4 Germane 20 HI HI Hydrogen Iodide 21 HK KH Potassium Hydride 22 HLi LiH Lithium Hydride 23 HMg MgH Magnesium Hydride 24 HMg+ MgH+ Magnesium Hydride Ion 25 HMgO MgOH Magnesium Hydroxide 26 HN NH Nitrogen Hydride 27 HN+ NH+ Nitrogen Hydride Ion 28 HNO HNO Nitroxyl 29 HNSi HNSi Iminosilicon 30 HN2+ N2H+ Protonated Nitrogen 31 HNa NaH Sodium Hydride 32 HNaO NaOH Sodium Hydroxide 33 HO OH Hydroxyl Radical 34 d-HO OD d-Hydroxyl Radical 36 HO+ OH+ Hydroxyl Ion 37 HOP HPO 38 HOSi+ HOSi+ 39 HO2 HO2 Hydroperoxyl Radical 40 HP PH Phosphorus Hydride 41 HS SH Sulphur Hydride 42 HS+ SH+ Sulphur Hydride Ion 43 HSi SiH Silicon Hydride 44 H2 H2 Dihydrogen 45 d-H2 HD 46 H2N NH2 Aminyl Radical 47 H2N2 N2H2 Diazine 48 H2O H2O Water 49 d-H2O HDO d-Water 51 H2O+ H2O+ Water Ion 52 H2O2 H2O2 Hydrogen Peroxide 53 H2S H2S Hydrogen Sulphide 54 H2Se H2Se Hydrogen Selenide 56 H2Si SiH2 Silylene 57 H3+ H3+ Protonated Dihydrogen 58 d-H3+ H2D+ 59 H3N NH3 Ammonia 60 d-H3N NH2D d-Ammonia 62 H3O+ H3O+ Hydronium Ion 63 H3P PH3 Phosphine 65 H4N+ NH4+ Ammonium Ion 66 H4N2 NH2NH2 Hydrazine 67 H4Si SiH4 Silane 68 MgO MgO Magnesium Monoxide 69 MgS MgS Magnesium Sulphide 70 NO NO Nitric Oxide 71 NO+ NO+ Nitric Oxide Ion 72 NO2 NO2 Nitrogen Dioxide 73 NP PN Phosphorus Nitride 74 NS NS Nitrogen Sulphide 75 NSi SiN Silicon Nitride 76 N2 N2 Molecular Nitrogen 77 N2+ N2+ Dinitrogen Ion 78 N2O N2O Nitrous Oxide 79 NaO NaO Sodium Monoxide 80 OP PO Phosphorus Monoxide 81 OS SO Sulphur Monoxide 82 OS+ SO+ Sulphur Monoxide Ion 83 OSi SiO Silicon Monoxide 84 OSi+ SiO+ Silicon Monoxide Ion 85 OTi TiO Titanium Monoxide 86 O2 O2 Molecular Oxygen 87 O2S SO2 Sulphur Dioxide 88 O3 O3 Ozone 89 PS PS Phosphorus Sulphide 90 SSi SiS Silicon Sulphide 91 S2 S2 Diatomic Sulphur 92 Species containing carbon CAlN AlNC Alumiium Isocyanide 93 CCl CCl Carbon Monochloride 94 CMgN MgNC Magnesium Isocyanide 95 CMgN MgCN Magnesium Cyanide 96 CN CN Cyanogen Radical 97 CN+ CN+ Cyanogen Ion 99 CNNa NaCN Sodium Cyanide 100 CNO NCO NCO Radical 101 CNSi SiCN 102 CNSi SiNC 103 CN2 NCN 104 CO CO Carbon Monoxide 105 CO+ CO+ Carbon Monoxide Ion 107 COS OCS Carbonyl Sulphide 108 CO2 CO2 Carbon Dioxide 109 CO2+ CO2+ Carbon Dioxide Ion 110 CP CP CP Radical 111 CS CS Carbon Monosulphide 112 CS+ CS+ Carbon Monosulphide Ion 113 CS2 CS2 Carbon Disulphide 114 CSi SiC SiC Radical 115 CH CH Methyladyne Radical 116 CH+ CH+ Methylidyne Ion 118 CHN HCN Hydrogen Cyanide 119 CHN HNC Hydrogen Isocyanide 121 CHNO HNCO Isocyanic Acid 122 CHNO HOCN Cyanic Acid 123 CHNO HCNO Fulminic Acid 124 CHNS HNCS Thioisocyanic Acid 125 CHO HCO Formyl Radical 126 CHO+ HCO+ Formyl Ion 127 CHO+ HOC+ Hydroxymethylidynium 128 CHO2 HOCO Hydroxyformyl Radical 129 CHO2+ HOCO+ Protonated Carbon Dioxyde 130 CHOS+ HOCS+ 131 CHP HCP Methinophosphide 132 CHS+ HCS+ Thioformyl Ion 133 CH2 CH2 Methylene Radical 134 CH2+ CH2+ 135 CH2N H2CN Methylene Amidogen 136 CH2N+ HCNH+ Protonated Hydrogen Cyanide 137 CH2N2 NH2CN Cyanamide 138 CH2O H2CO Formaldehyde 139 CH2O2 HCOOH Formic Acid 141 CH2S H2CS Thioformaldehyde 143 CH3 CH3 Methyl Radical 144 CH3+ CH3+ 145 CH3N CH2NH Methanimine 146 CH3NO NH2HCO Formamide 147 CH3O CH3O Methoxy Radical 148 CH3O+ H2COH+ Protonated Formaldehyde 149 CH3P CH2PH Methilenephosphine 150 CH4 CH4 Methane 151 d-CH4 CH3D d-Methane 152 CH4N2O (NH2)2CO Urea 153 CH4O CH3OH Methanol 154 CH4S CH3SH Methyl Mercaptan 156 CH5N CH3NH2 Methylamine 157 C2 C2 Dicarbide 159 C2Mg MgC2 160 C2N C2N 161 C2N2 C2N2 Dicyanogen 162 C2O C2O Dicarbon Monoxide 163 C2S C2S C2S Radical 164 C2Si c-SiC2 Silicon Dicarbide 165 C2H C2H Ethynyl Radical 166 C2HMg MgCCH Magnesium Acetylide 168 C2HN HCCN 169 C2HNa NaCCH Sodium Acetylide 170 C2HSi HSiC2 171 C2HSi SiCCH 172 C2H2 CHCH Acetylene 173 C2H2N CH2CN Cyanomethyl Radical 174 C2H2O H2CCO Ketene 175 C2H2S H2C2S Thioketene 176 C2H3 CH2CH Vinyl Radical 177 C2H3+ C2H3+ Protonated Acetylene 178 C2H3N CH3CN Methyl Cyanide 179 C2H3N CH3NC Methyl Isocyanide 181 C2H3P CH3CP Ethylidynephosphine 182 C2H4 CH2CH2 Ethylene 183 C2H4O CH3CHO Acetaldehyde 185 C2H4O CH2CHOH Vinyl Alcohol 187 C2H4O c-C2H4O Ethylene Oxide 188 C2H4O2 HCOOCH3 Methyl Formate 189 C2H4O2 CH3COOH Acetic Acid 191 C2H4O2 CH2OHCHO Glycolaldehyde 193 C2H5NO2 NH2CH2COOH Glycine 194 C2H6 CH3CH3 Ethane 195 C2H6O CH3CH2OH Ethanol 196 C2H6O CH3OCH3 Dimethyl Ether 198 C3 C3 C3 Radical 200 C3N C3N Cyanoethynyl Radical 202 C3O C3O Tricarbon Monoxide 203 C3O2 OC3O Carbon Suboxide 204 C3S C3S C3S Radical 205 C3Si SiC3 206 C3Si c-SiC3 207 C3H C3H Propynyl Radical 208 C3H c-C3H Cyclic Propynyl Radical 209 C3HN HC3N Cyanoacetylene 210 C3HN HCCNC Isocyanoacetylene 212 C3HN HNCCC 213 C3HP HC3P Phosphabutadiyne 214 C3H2 H2CCC Propadienylidene 215 C3H2 c-C3H2 Cyclopropenylidene 216 C3H2+ C3H2+ 218 C3H2N+ HC3NH+ Protonated Cyanoacetylene 219 C3H2O HC2CHO Propynal 220 C3H3N CH2CHCN Vinyl Cyanide 221 C3H3+ C3H3+ 222 C3H4 CH3CCH Propyne 223 C3H4 CH2CCH2 Allene 225 C3H5N CH3CH2CN Ethyl Cyanide 226 C3H6 c-C3H6 Cyclopropane 227 C3H6 CH3CHCH2 Propylene 228 C3H6O CH3COCH3 Acetone 229 C3H6O3 (H2CO)3 Trioxane 231 C3H8 CH3CH2CH3 Propane 232 C4 C4 C4 Radical 233 C4N2 C4N2 Dicyanoacetylene 234 C4O C4O Tetracarbon Monoxide 235 C4Si SiC4 236 C4H C4H Butadiynyl Radical 237 C4H2 HCCCCH Diacetylene 238 C4H2 H2CCCC Butatrienylidene 239 C4H3N CH3C3N Methylcyanoacetylene 240 C4H5N CH2CHCH2CN Allyl Cyanide 241 C4H5N CH3(CH)2CN Crotonitrile 242 C4H5N CH2CCH3CN Methacrylonitrile 243 C5 C5 C5 Radical 244 C5N C5N Cyanobutadiynyl Radical 245 C5O C5O Pentacarbon Monoxide 246 C5S C5S 247 C5H C5H Pentynylidyne Radical 248 C5HN HC5N Cyanobutadiyne 249 C5H2 C5H2 Pentatetraenylidene 250 C5H4 CH3C4H Methyldiacetylene 251 C6 C6 C6 Radical 252 C6H C6H Hexatriynyl Radical 253 C6H2 HC6H Triacetylene 254 C6H2 C6H2 Hexapentaenylidene 255 C6H3N CH3C5N Hexa-2,4-diynenitrile 256 C6H6 C6H6 Benzene 257 C7 C7 C7 Radical 259 C7H C7H Heptatriynylidyne 260 C7HN HC7N Cyanohexatriyne 261 C8 C8 C8 Radical 262 C8H C8H Octatetraynyl 263 C9 C9 C9 Radical 264 C9H C9H Nonatetraynylidyne 265 C9HN HC9N Cyanooctatetrayne 266 C10H C10H Decapentaynyl 267 C11H C11H 268 C11HN HC11N Cyanodecapentayne 269 C13HN HC13N 270 C15HN HC15N 271 C17HN HC17N 272 9. Thematic index The molecules included in the compilation are grouped here into families. Note that a given molecule may appear in different families, or may not be refered at all. Hydrides AlH AlH aluminium hydride BrH HBr hydrogen bromide CaH CaH calcium hydride ClH HCl hydrogen chloride FH HF hydrogen fluoride HI HI Hydrogen Iodide HK KH Potassium Hydride HLi LiH Lithium Hydride HMg MgH magnesium hydride HMg+ MgH+ magnesium hydride ion HN NH nitrogen hydride HN+ NH+ nitrogen hydride ion HNa NaH sodium hydride HO OH hydroxyl radical d-HO OD d-hydroxyl radical HO+ OH+ hydroxyl ion HP PH phosphorus hydride HS SH sulfur hydride HS+ SH+ sulfur hydride ion HSi SiH silicon hydride CH CH methylidyne radical CH+ CH+ methylidyne ion Chlorine compounds ClH HCl hydrogen chloride ClHO HOCl hypochlorous acid ClK KCl potassium chloride ClNa NaCl sodium chloride ClO ClO chlorine monoxide CCl CCl carbon monochloride Sulfur compounds CaS CaS calcium sulfide FeS FeS iron sulfide HS SH sulfur hydride HS+ SH+ sulfur hydride ion H2S H2S hydrogen sulfide MgS MgS magnesium sulfide NS NS nitrogen sulfide OS SO sulfur monoxide OS+ SO+ sulfur monoxide ion O2S SO2 sulfur dioxide PS PS phosphorus sulfide SSi SiS silicon sulfide S2 S2 diatomic sulfur COS OCS carbonyl sulfide CS CS carbon monosulfide CS+ CS+ carbon monosulfide ion CS2 CS2 carbon disulfide CHNS HNCS thioisocyanic acid CHOS+ HOCS+ CHS+ HCS+ thioformyl ion CH2S H2CS thioformaldehyde CH4S CH3SH methyl mercaptan C2S C2S C2S radical C2H2S H2C2S thioketene C3S C3S C3S radical C5S C5S Phophorous compounds HOP HPO HP PH phosphorus hydride H3P PH3 phosphine NP PN phosphorus nitride OP PO phosphorus monoxide PS PS phosphorus sulfide CP CP CP radical CHP HCP methinophosphide CH3P CH2PH methilene phosphine C2H3P CH3CP ethylidyne phosphine C3HP HC3P phosphabutadiyne Silicon compounds HNSi HNSi Iminosilicon HOSi+ HOSi+ HSi SiH silicon hydride H2Si SiH2 silylene H4Si SiH4 silane NSi SiN silicon nitride OSi SiO silicon monoxide OSi+ SiO+ silicon monoxide ion SSi SiS silicon sulfide CNSi SiCN CNSi SiNC CSi SiC SiC radical C2Si c-SiC2 silicon dicarbide C2HSi HSiC2 C2HSi SiCCH C3SI C3Si C3Si c-C3Si C4Si SiC4 Magnesium compounds HMg MgH Magnesium Hydride HMg+ MgH+ Magnesium Hydride Ion HMgO MgOH Magnesium Hydroxide MgO MgO Magnesium Monoxide MgS MgS Magnesium Sulphide CMgN MgNC Magnesium Isocyanide CMgN MgCN Magnesium Cyanide C2Mg MgC2 C2HMg MgC2H Magnesium Acetylide Water group HO OH hydroxyl radical d-HO OD d-hydroxyl radical HO+ OH+ hydroxyl ion HO2 HO2 hydroperoxyl radical H2O H2O water d-H2O HDO d-water H2O+ H2O+ water ion H2O2 H2O2 hydrogen peroxide H3O+ H3O+ hydronium ion Carbon oxides and their ions CO CO carbon monoxide CO+ CO+ carbon monoxide ion CO2 CO2 carbon dioxide CO2+ CO2+ carbon dioxide ion C2O C2O dicarbon monoxide C3O C3O tricarbon monoxide C3O2 OC3O carbon suboxide C4O C4O tetracarbon monoxide C5O C5O pentacarbon monoxide Hydrocarbons and related radicals and ions CH CH methylidyne radical CH+ CH+ methylidyne ion CH2 CH2 methylene radical CH2+ CH2+ CH3 CH3 methyl radical CH3+ CH3+ CH4 CH4 methane d-CH4 CH3D d-methane C2H C2H ethynyl radical C2H2 CHCH acetylene C2H3 CH2CH vinyl radical C2H3+ C2H3+ protonated acetylene C2H4 CH2CH2 ethylene C2H6 CH3CH3 ethane C3H C3H propynyl radical C3H c-C3H cyclic propynyl radical C3H2 H2CCC propadienylidene C3H2 c-C3H2 cyclopropenylidene C3H2+ C3H2+ C3H3+ C3H3+ C3H4 CH3CCH propyne C3H4 CH2CCH2 allene C3H6 c-C3H6 cyclopropane C3H6 CH3CHCH2 propylene C3H8 CH3CH2CH3 propane C4H C4H butadiynyl radical C4H2 HCCCCH diacetylene C4H2 H2CCCC butatrienylidine C5H C5H pentynylidyne radical C5H2 C5H2 radical C5H4 CH3C4H methyl diacetylene C6H C6H hexatriynyl radical C6H2 HC6H triacetylene C6H2 C6H2 Hexapentaenylidene C6H6 C6H6 benzene C7H C7H radical C8H C8H radical C9H C9H radical C11H C11H radical CHN species CHN HCN hydrogen cyanide CHN HNC hydrogen isocyanide CH2N CH2N methylene amidogen CH2N+ HCNH+ protonated hydrogen cyanide CH2N2 NH2CN cyanamide CH3N CH2NH methanimine CH5N CH3NH2 methylamine C2HN HC2N C2H2N CH2CN cyanomethyl radical C2H3N CH3CN methyl cyanide C2H3N CH3NC methyl isocyanide C3HN HC3N cyanoacetylene C3HN HCCNC isocyanoacetylene C3HN HNCCC C3H2N+ HC3NH+ protonated cyanoacetylene C3H3N CH2CHCN vinyl cyanide C3H5N CH3CH2CN ethyl cyanide C4H3N CH3C3N methylcyanoacetylene C4H5N CH2CHCH2CN allyl cyanide C4H5N CH3(CH)2CN crotonitrile C4H5N CH2CCH3CN methacrylonitrile C5HN HC5N cyanobutadiyne C6H3N CH3C5N hexa-2,4-diynenitrile C7HN HC7N cyanohexatriyne C9HN HC9N cyanooctatetrayne C11HN HC11N cyanodecapentayne C13HN HC13N C15HN HC15N C17HN HC17N CHO species CHO COH formyl radical CHO+ HCO+ formyl ion CHO+ HOC+ hydroxymethylidynium CHO2 HOCO hydroxyformyl Radical CHO2+ HOCO+ protonated carbon dioxide CH2O H2CO formaldehyde CH2O2 HCOOH formic acid CH3O CH3O methoxy radical CH3O+ H2COH+ protonated formaldehyde CH4O CH3OH methanol C2H2O H2CCO ketene C2H4O CH3CHO acetaldehyde C2H4O CH2CHOH vinyl alcohol C2H4O c-C2H4O Ethylene Oxide C2H4O2 HCOOCH3 methyl formate C2H4O2 CH3COOH acetic acid C2H5O2 CH2OHCHO glycolaldehyde C2H6O CH3CH2OH ethanol C2H6O CH3OCH3 dimethyl ether C3H2O HC2CHO propynal C3H6O2 (H2CO)3 trioxane C3H6O CH3COCH3 acetone Ions HMg+ MgH+ magnesium hydride ion HN+ NH+ nitrogen hydride ion HN2+ N2H+ protonated nitrogen HO+ OH+ hydroxyl ion HOSi+ HOSi+ HS+ SH+ sulfur hydride ion H2O+ H2O+ water ion H3+ H3+ protonated dihydrogen d-H3+ H2D+ H3O+ H3O+ hydronium ion H4N+ NH4+ ammonium ion NO+ NO+ nitric oxide ion N2+ N2+ dinitrogen ion OS+ SO+ sulfur monoxide ion CN+ CN+ cyanogen ion CO+ CO+ carbon monoxide ion CO2+ CO2+ carbon dioxide ion CS+ CS+ carbon monosulfide ion CH+ CH+ methylidyne ion CHO+ HCO+ formyl ion CHO+ HOC+ CHO2+ HOCO+ protonated carbon dioxide CHOS+ HOCS+ CHS+ HCS+ thioformyl ion CH2+ CH2+ CH2N+ HCNH+ protonated hydrogen cyanide CH3+ CH3+ C2H3+ C2H3+ protonated acetylene C3H2+ C3H2+ C3H2N+ HC3NH+ protonated cyanoacetylene C3H3+ C3H3+ I molecular data 4.2 (May 2002) 9/04/02