| |
Point group |
| Species |
Name |
Experimental |
Calculated |
| HD |
Deuterium hydride |
C∞v |
D∞h |
| BH3- |
boron trihydride anion |
C3v |
D3h |
| HDO |
Water-d1 |
Cs |
C2v |
| BeOH |
beryllium hydroxide |
Cs |
C∞v |
| CH3O |
Methoxy radical |
C3v |
C1 |
| H2OH2O |
water dimer |
Cs |
C1 |
| CH3SiH3 |
methyl silane |
C3v |
C3 |
| CH3S |
thiomethoxy |
C3v |
C1 |
| C3 |
carbon trimer |
D∞h |
C2v |
| BO2 |
Boron dioxide |
D∞h |
C∞v |
| HCCO |
ketenyl radical |
Cs |
C∞v |
| H2OH2CO |
water formaldehyde dimer |
Cs |
C1 |
| CH3OHH2O |
methanol water dimer |
Cs |
C1 |
| CaF2 |
Calcium difluoride |
C2v |
D∞h |
| C4 |
Carbon tetramer |
D∞h |
C2h |
| C4H6 |
1-Methylcyclopropene |
Cs |
C1 |
| C(CH3)3 |
Tert-butyl radical |
C3v |
Cs |
| NO3 |
Nitrogen trioxide |
D3h |
C2v |
| NH2CONH2 |
Urea |
C2v |
C2 |
| CH3OCHO |
methyl formate |
Cs |
C1 |
| H2OHCOOH |
Water formic acid dimer 1 |
Cs |
C1 |
| CH3COCH3 |
Acetone |
C2v |
C2 |
| CF3+ |
Trifluoromethyl cation |
D3h |
C3v |
| SO3- |
Sulfur trioxide anion |
D3h |
C3v |
| C3H5Cl |
1-Propene, 3-chloro- |
Cs |
C1 |
| C5H8 |
1,2-Pentadiene |
Cs |
C1 |
| C5H10 |
Cyclopentane |
D5h |
C1 |
| C5H10 |
1-Butene, 2-methyl- |
Cs |
C1 |
| C(NH2)H2CH2CH2CH3 |
1-Butanamine |
C1 |
Cs |
| CH2CHCONH2 |
Acrylamide |
Cs |
C1 |
| CH3OCH2CN |
Methoxyacetonitrile |
Cs |
C1 |
| H2NCH2COOH |
Glycine |
Cs |
C1 |
| C4H6O |
Cyclobutanone |
C2v |
Cs |
| C4H6O |
Furan, 2,3-dihydro- |
Cs |
C1 |
| CH3COOCH3 |
methyl acetate |
Cs |
C1 |
| HCOOC2H5 |
Ethyl formate |
Cs |
C1 |
| C2H6N2O |
Urea, methyl- |
Cs |
C1 |
| C3H6O2 |
1,3-Dioxolane |
C1 |
C2 |
| CH3COCH2CH3 |
2-Butanone |
Cs |
C1 |
| C4H10O |
Propane, 2-methoxy- |
Cs |
C1 |
| C4H8S |
Thiophene, tetrahydro- |
C2 |
C1 |
| CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
C3v |
Cs |
| C6H8 |
trans-2,3,4-Hexatriene |
C2h |
Cs |
| C6H10 |
2-Hexyne |
Cs |
C1 |
| C6H10 |
3-Hexyne |
C2v |
C2 |
| C6H12 |
1-Hexene |
C1 |
Cs |
| C6H12 |
2-Butene, 2,3-dimethyl- |
D2h |
D2 |
| C6H12 |
Cyclohexane |
D3d |
S6 |
| C6H14 |
Butane, 2,3-dimethyl- |
C2 |
C2h |
| C6H14 |
Butane, 2,2-dimethyl- |
C1 |
Cs |
| C2H4N4 |
1H-Tetrazole, 1-methyl- |
Cs |
C1 |
| C4H6N2 |
1H-Imidazole, 2-methyl- |
Cs |
C1 |
| C5H9N |
Propanenitrile, 2,2-dimethyl- |
C3v |
Cs |
| C2O4-2 |
oxalate anion |
D2d |
D2h |
| C2H4N2O2 |
Oxalamide |
C1 |
C2h |
| C2H5NO3 |
Nitric acid, ethyl ester |
C1 |
Cs |
| HCONH2CN2H4 |
formamide aminomethanimine dimer |
Cs |
C1 |
| C5H8O |
Methyl cyclopropyl ketone |
Cs |
C1 |
| C5H10O |
3-Pentanone |
C2v |
C1 |
| C5H10O |
Pentanal |
Cs |
C1 |
| C5H12S |
1-Propanethiol, 2,2-dimethyl- |
Cs |
C1 |
| C5H12S |
Propane, 2-(ethylthio)- |
Cs |
C1 |
| C4H8Cl2 |
Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- |
C2 |
C1 |
| C5H5NO |
3(2H)-Pyridinone |
Cs |
C1 |
| C5H5NO |
2(3H)-Pyridinone |
Cs |
C1 |
| C5H5NO |
4(3H)-Pryidinone |
Cs |
C1 |
| C5H5NO |
4(1H)-Pryidinone |
C2v |
Cs |
| C6H6O |
2,5-Cyclohexadienone |
C2v |
Cs |
| C6H5CHCH2 |
Styrene |
Cs |
C1 |
| C6H5CH2CH3 |
Ethylbenzene |
C1 |
Cs |
| C6H12O2 |
Hexanoic acid |
Cs |
C1 |
