| |
Point group |
| Species |
Name |
Experimental |
Calculated |
| HD |
Deuterium hydride |
C∞v |
D∞h |
| HDO |
Water-d1 |
Cs |
C2v |
| CH3O |
Methoxy radical |
C3v |
C1 |
| MgOH |
magnesium hydroxide |
C∞v |
Cs |
| CH3S |
thiomethoxy |
C3v |
C1 |
| ZnF+ |
Zinc monofluoride cation |
C∞v |
C2v |
| BO2 |
Boron dioxide |
D∞h |
C∞v |
| 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 |
C2v |
C2 |
| 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 |
| HCONH2CN2H4 |
formamide aminomethanimine dimer |
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 |
