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IV.D.3.a. (XVIII.A.3.) |
| Point group | |||
|---|---|---|---|
| Species | Name | Experimental | Calculated |
| HD | Deuterium hydride | C∞v | D∞h |
| HDO | Water-d1 | Cs | C2v |
| BeOH | beryllium hydroxide | Cs | C∞v |
| CH3O | Methoxy radical | C3v | C1 |
| CH3S | thiomethoxy | C3v | C1 |
| ZnF+ | Zinc monofluoride cation | C∞v | C2v |
| BO2 | Boron dioxide | D∞h | C∞v |
| NO2 | Nitrogen dioxide | C2v | D∞h |
| CH3CO+ | acetyl cation | C3v | Cs |
| H2OH2CO | water formaldehyde dimer | Cs | C1 |
| CaF2 | Calcium difluoride | C2v | D∞h |
| C4H6 | 1-Methylcyclopropene | Cs | C1 |
| NO3 | Nitrogen trioxide | D3h | C2v |
| NH2CONH2+ | Urea cation | C2 | C2v |
| H2OHCOOH | Water formic acid dimer 1 | Cs | C1 |
| CF3+ | Trifluoromethyl cation | D3h | C3v |
| C3H5Cl | 1-Propene, 3-chloro- | Cs | C1 |
| C5H5 | cyclopentadienyl radical | D5h | C2v |
| C5H8 | Ethenylcyclopropane | C1 | Cs |
| C5H10 | Cyclopentane | D5h | C1 |
| C5H10 | 1-Butene, 2-methyl- | Cs | C1 |
| C(NH2)H2CH2CH2CH3 | 1-Butanamine | C1 | Cs |
| C(CH3)3NH2 | 2-Propanamine, 2-methyl- | C1 | Cs |
| HOCH2COOH | Hydroxyacetic acid | Cs | C1 |
| CH2CHCONH2 | Acrylamide | Cs | C1 |
| CH3OCH2CN | Methoxyacetonitrile | Cs | C1 |
| C4H6O | Cyclobutanone | C2v | Cs |
| C4H6O | Furan, 2,3-dihydro- | Cs | C1 |
| C3H6O2 | 1,3-Dioxolane | C1 | C2 |
| C2H6N2O | Urea, methyl- | Cs | C1 |
| C4H10O | Propane, 2-methoxy- | Cs | C1 |
| C4H10O | Ethanol, 1,1-dimethyl- | C1 | Cs |
| C(CH3)3SH | 2-Propanethiol, 2-methyl- | C1 | Cs |
| C6H8 | trans-2,3,4-Hexatriene | C2h | Cs |
| C6H10 | 3-Hexyne | C2v | C2 |
| C6H10 | 1,5-Hexadiene | C2h | C2 |
| C6H10 | Cyclopentene, 4-methyl- | C1 | Cs |
| C6H12 | Pentane, 3-methylene- | C1 | C2 |
| C6H12 | 2-Butene, 2,3-dimethyl- | D2h | D2 |
| C6H12 | Cyclopentane, methyl- | C1 | Cs |
| C6H14 | Butane, 2,2-dimethyl- | C1 | Cs |
| C6H14 | Butane, 2,3-dimethyl- | C2 | C2h |
| C4H6N2 | 1H-Imidazole, 2-methyl- | Cs | C1 |
| C5H7N | Cyclobutanecarbonitrile | Cs | C1 |
| C2O4-2 | oxalate anion | D2d | D2h |
| C2H4N2O2 | Oxalamide | C1 | C2h |
| C2H5NO3 | Nitric acid, ethyl ester | C1 | Cs |
| C4H7NO | Ethoxyacetonitrile | C1 | Cs |
| C3H7ONO | Propyl nitrite | Cs | C1 |
| C5H8O | Cyclopentanone | C1 | C2 |
| NH(CH3)CONH(CH3) | Urea, N,N'-dimethyl- | C1 | C2 |
| C5H10O | 2-Pentanone | C1 | Cs |
| B2F4 | Diboron tetrafluoride | D2h | D2d |
| C2H4N2S2 | Ethanedithioamide | C1 | C2h |
| C4H8Cl2 | Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- | C2 | C1 |
| N2O5 | Dinitrogen pentoxide | C2 | Cs |
| C5H5NO | 3(6H)-Pyridinone | Cs | C1 |
| C5H5NO | 2(3H)-Pyridinone | Cs | C1 |
| C5H5NO | 4(1H)-Pryidinone | C2v | Cs |
| C6H5CHCH2 | Styrene | Cs | C1 |
| CH3C6H4CH3 | meta-xylene | Cs | C1 |
| C6H5CH2CH3 | Ethylbenzene | C1 | Cs |