|
Point group |
Species |
Name |
Experimental |
Calculated |
HD |
Deuterium hydride |
C∞v |
D∞h |
HDO |
Water-d1 |
Cs |
C2v |
HDO |
Water-d1 |
Cs |
C2v |
NH3NH3 |
Ammonia Dimer |
C2h |
Cs |
CH3S |
thiomethoxy |
C3v |
C1 |
CH3S |
thiomethoxy |
C3v |
C1 |
C3 |
carbon trimer |
C2v |
D∞h |
BO2 |
Boron dioxide |
D∞h |
C∞v |
BO2 |
Boron dioxide |
D∞h |
C∞v |
Li2S |
dilithium sulfide |
C2v |
D∞h |
CaF2 |
Calcium difluoride |
C2v |
D∞h |
Zn(CH3)2 |
dimethyl zinc |
D3h |
D3d |
C4H6 |
1-Methylcyclopropene |
C1 |
Cs |
NO3 |
Nitrogen trioxide |
D3h |
C2v |
NO3 |
Nitrogen trioxide |
D3h |
C2v |
CH3COO- |
acetate anion |
Cs |
C1 |
HCONHCH3 |
N-methylformamide |
Cs |
C1 |
CH3COCH3 |
Acetone |
C2v |
C2 |
CF3+ |
Trifluoromethyl cation |
D3h |
C3v |
SO3- |
Sulfur trioxide anion |
D3h |
C3v |
NH2CSNH2 |
Thiourea |
C2 |
C2v |
C3H5Cl |
1-Propene, 3-chloro- |
Cs |
C1 |
C3H5Cl |
1-Propene, 3-chloro- |
Cs |
C1 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
C1 |
Cs |
C5H8 |
1,3-Pentadiene, (Z)- |
Cs |
C1 |
C(NH2)H2CH2CH2CH3 |
1-Butanamine |
C1 |
Cs |
C4H6O |
Cyclobutanone |
C2v |
Cs |
C3H6O2 |
1,3-Dioxolane |
C2 |
C1 |
C2H6N2O |
Urea, methyl- |
Cs |
C1 |
C2H6N2O |
Urea, methyl- |
Cs |
C1 |
CH3COCH2CH3 |
2-Butanone |
Cs |
C1 |
C4H10O |
Ethanol, 1,1-dimethyl- |
Cs |
C1 |
C(CH3)3SH |
2-Propanethiol, 2-methyl- |
Cs |
C1 |
CHCl2CHO |
dichloroacetaldehyde |
C1 |
Cs |
C6H8 |
(E)-hexa-2,3,4-triene |
C2h |
Cs |
C6H10 |
1,3-Hexadiene, (E)- |
Cs |
C1 |
C6H10 |
1,3-Hexadiene, (Z)- |
Cs |
C1 |
C6H10 |
3-Hexyne |
C2v |
C2 |
C6H14 |
Butane, 2,2-dimethyl- |
C1 |
Cs |
C6H14 |
Butane, 2,2-dimethyl- |
C1 |
Cs |
C5H7N |
Cyclobutanecarbonitrile |
Cs |
C1 |
C2H5NO3 |
Nitric acid, ethyl ester |
C1 |
Cs |
C4H6O2 |
2,3-Butanedione |
C2h |
C1 |
C3H6O3 |
1,3,5-Trioxane |
C3v |
C1 |
C4H7NO |
Ethoxyacetonitrile |
Cs |
C1 |
C4H8O2 |
1,3-Dioxane |
Cs |
C1 |
C5H12O |
Propane, 2-methoxy-2-methyl- |
Cs |
C1 |
C5H12O |
Propane, 2-methoxy-2-methyl- |
Cs |
C1 |
C4H6OS |
Vinyl sulfoxide |
Cs |
C1 |
C5H10S |
3-Ethylthio-1-propene |
Cs |
C1 |
C5H10S |
3-Ethylthio-1-propene |
Cs |
C1 |
C5H12S |
1-Propanethiol, 2,2-dimethyl- |
Cs |
C1 |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
Cs |
C1 |
C5H5NO |
4(3H)-Pryidinone |
Cs |
C1 |
C5H5NO |
4(3H)-Pryidinone |
Cs |
C1 |
C5H5NO |
4(1H)-Pryidinone |
C2v |
Cs |
C5H5NO |
4(1H)-Pryidinone |
C2v |
Cs |
C6H5CHCH2 |
Styrene |
Cs |
C1 |
C8H14 |
Bicyclo[2.2.2]octane |
D3h |
D3 |
C6H12O2 |
Hexanoic acid |
Cs |
C1 |
CH3COC6H5 |
acetophenone |
C1 |
Cs |