The individual directories contain files to be used with the Pickett program (among them line and parameter files; in some cases additional files, such as fit files, are provided). In many instances the respective directories contain data of several isotopomers and several vibrational states which may be put in separate subdirectories.
Currently, information on the following molecules can be obtained:
| CCl+ | Chloromethylidynium |
| CF | Fluoromethylidyne |
| CHN, HCN | Hydrogen cyanide |
| CHN, HNC | Hydrogen isocyanide |
| CHP, HCP | Phosphaethyne, methylidynephosphine |
| CHS+, HCS+ | Thiomethylium, thioformyl |
| CH2 | Methylene |
| CH2N2, H2NCN | Cyanamide |
| CH2O, H2CO | Formaldehyde |
| CH2S, H2CS | Thioformaldehyde |
| CH3+ | Methylium |
| CH4O, CH3OH | Methanol |
| CH4N+, H2CNH2+ | Aminomethylium |
| CH4S, CH3SH | Methanethiol |
| CN+ | Nitrilomethylium |
| CO | Carbon monoxide |
| CO+ | |
| CP | |
| CS | Carbon monosulfide |
| C2H, CCH | Ethynyl |
| C2H3N, CH3CN | Methyl cyanide, acetonitrile |
| C2H4O, c-C2H4O | Oxirane |
| C2H4O2, CH3COOH | Acetic acid |
| C2H4S, C2H3SH | Vinyl mercaptan, Ethenethiol |
| C2H5N, c-C2H4NH | Ethylenimine, aziridine |
| C2H6O, C2H5OH | Ethanol |
| C2H6O, CH3OCH3 | Dimethyl ether |
| C2H6O2 | Ethylene glycol, 1,2-ethanediol |
| C2H7O | Dimethylamine |
| C2NP, NCCP | C-cyanophosphaethyne |
| C3, ν2 | Propadienediylidene |
| C3HP, HCCCP | Phosphabutadiyne |
| C3H2O, c-H2C3O | Cyclopropenone |
| C3H3N, C2H3CN | Vinyl cyanide, propenenitrile, acrylonitrile |
| C3H4, CH3CCH | Propyne, methylacetylene |
| C3H5P, C2H5CP | Phosphabutyne, propylidynephosphine, propylidynephosphane |
| C3H6O, CH3CH2CHO | Propanal |
| C3H6O, CH3C(O)CH3 | Propanone |
| C3H8O2, CH3CHOHCH2OH | 1,2-Propanediol |
| C4H4, H2CC(H)CCH | Butenyne, vinylacetylene |
| C4H7N, CH3(CH2)2CN | normal-Propyl cyanide |
| C4H7N, (CH3)2CHCN | iso-Propyl cyanide |
| C4H8, (CH3)2CCH2 | Isobutene |
| C4H10O, (C2H5)2O | Diethyl ether |
| C5HN, HC5N | Cyanodiacetylene, pentadiynenitrile |
| C5H9N, i-C4H9CN | 3-Methylbutyronitrile |
| C5H9N, n-C4H9CN | n-Butyl cyanide |
| C5H9N, s-C4H9CN | 2-Cyanobutane |
| C7HN, HC7N | Cyanotriacetylene, heptatriynenitrile |
| ClFO, FClO | Chlorosyl fluoride |
| ClF3 | Chlorine trifluoride |
| ClK, KCl | Potassium chloride |
| ClNa, NaCl | Sodium chloride |
| HN, NH | Imidogene |
| HP, PH | Phosphinidene |
| H2N, NH2 | Amidogen |
| H2O, H2O | Water |
| H2P, PH2 | Phosphidogen |
| H3+, H3+ | trihydrogen cation; protonated H2 |
| H3N, NH3 | Ammonia |
| H3NO, NH2OH | Hydroxylamine |
| OS, SO | Sulfur monoxide |
| OS2, S2O | Dithioozone |
| O2S2, S2O2 | Disulfur dioxide |
| OSi, SiO | Silicon monoxide |
| O2 | Oxygen |
| O2S, SO2 | Sulfur dioxide |
| O2Ti, TiO2 | Titanium dioxide |
| SSi, SiS | Silicon monosulfide |