|
Point group |
Species |
Name |
Experimental |
Calculated |
HD |
Deuterium hydride |
C∞v |
D∞h |
HD |
Deuterium hydride |
C∞v |
D∞h |
BH3+ |
boron trihydride cation |
D3h |
C2v |
CH4+ |
Methane cation |
Td |
C1 |
HDO |
Water-d1 |
Cs |
C2v |
AlH3+ |
aluminum trihydride cation |
D3h |
C2v |
H2S- |
Hydrogen sulfide anion |
Cs |
C2v |
C2H4+ |
Ethylene cation |
D2h |
D2 |
HCN- |
Hydrogen cyanide anion |
Cs |
C∞v |
HO2 |
Hydroperoxy radical |
Cs |
C∞v |
MgOH |
magnesium hydroxide |
C∞v |
Cs |
MgOH |
magnesium hydroxide |
C∞v |
Cs |
MgOH |
magnesium hydroxide |
C∞v |
Cs |
CH3S |
thiomethoxy |
C3v |
C1 |
CH3S |
thiomethoxy |
C3v |
C1 |
CH2NN |
diazomethane |
C2v |
Cs |
CH3CN- |
acetonitrile anion |
C3v |
C1 |
CH3CN+ |
Acetonitrile cation |
C3v |
C1 |
BO2 |
Boron dioxide |
D∞h |
C∞v |
BO2 |
Boron dioxide |
D∞h |
C∞v |
BO2 |
Boron dioxide |
D∞h |
C∞v |
CO2+ |
Carbon dioxide cation |
C∞v |
D∞h |
HCCO |
ketenyl radical |
C∞v |
Cs |
HCCO |
ketenyl radical |
C∞v |
Cs |
HCNO |
fulminic acid |
C∞v |
Cs |
CaF2 |
Calcium difluoride |
C2v |
D∞h |
Zn(CH3)2 |
dimethyl zinc |
D3h |
D3d |
C4H2 |
Diacetylene |
D∞h |
C2h |
C4H2 |
Diacetylene |
C∞v |
C2h |
C4H4 |
cyclobutadiene |
D4h |
D2h |
C4H6 |
1-Methylcyclopropene |
C1 |
Cs |
NO3 |
Nitrogen trioxide |
D3h |
C2v |
C3H4O |
Methylketene |
Cs |
C1 |
HCONHCH3 |
N-methylformamide |
Cs |
C1 |
CH3COCH3 |
Acetone |
C2v |
C2 |
CH3COCH3 |
Acetone |
C2v |
C2 |
CF3+ |
Trifluoromethyl cation |
D3h |
C3v |
CF3+ |
Trifluoromethyl cation |
D3h |
C3v |
NF3+ |
Nitrogen trifluoride cation |
C3v |
Cs |
SO3- |
Sulfur trioxide anion |
D3h |
C3v |
SO3- |
Sulfur trioxide anion |
D3h |
C3v |
S4 |
Sulfur tetramer |
C2v |
C2h |
C2Cl2 |
dichloroacetylene |
D∞h |
C2h |
C3H5Cl |
1-Propene, 3-chloro- |
Cs |
C1 |
C3H5Cl |
1-Propene, 3-chloro- |
Cs |
C1 |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
C1 |
Cs |
SeOCl2 |
selenium oxychloride |
Cs |
C1 |
C5H8 |
1,3-Pentadiene, (Z)- |
Cs |
C1 |
C5H8 |
1-pentyne |
Cs |
C1 |
C5H8 |
1,2-Pentadiene |
C1 |
Cs |
C5H8 |
2,3-Pentadiene |
C2 |
C1 |
C(NH2)H2CH2CH2CH3 |
1-Butanamine |
C1 |
Cs |
C(NH2)H2CH2CH2CH3 |
1-Butanamine |
C1 |
Cs |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
C1 |
Cs |
HOCH2COOH |
Hydroxyacetic acid |
Cs |
C1 |
C4H6O |
Cyclobutanone |
C2v |
Cs |
C4H6O |
Cyclobutanone |
C2v |
Cs |
C4H6O |
Furan, 2,5-dihydro- |
C2v |
Cs |
C2H6N2O |
Urea, methyl- |
Cs |
C1 |
C2H6N2O |
Urea, methyl- |
Cs |
C1 |
C4H8S |
Thiophene, tetrahydro- |
C1 |
C2 |
CHCl2CHO |
dichloroacetaldehyde |
C1 |
Cs |
CHCl2CHO |
dichloroacetaldehyde |
C1 |
Cs |
CBrCl3 |
Methane, bromotrichloro- |
C3v |
Cs |
C6H10 |
3-Hexyne |
C2v |
C2 |
C6H12 |
(E)-2-Hexene |
C1 |
Cs |
C6H12 |
3-methylenepentane |
C1 |
C2 |
C6H14 |
Butane, 2,2-dimethyl- |
C1 |
Cs |
C6H14 |
Butane, 2,2-dimethyl- |
C1 |
Cs |
C2O4-- |
oxalate anion |
D2d |
D2h |
C2H3NO3 |
Oxamic acid |
Cs |
C1 |
C2H4N2O2 |
Oxalamide |
C2h |
C2 |
C2H5NO3 |
Nitric acid, ethyl ester |
C1 |
Cs |
C4H7NO |
Oxazole, 4,5-dihydro-2-methyl- |
Cs |
C1 |
HCONH2CN2H4 |
formamide aminomethanimine dimer |
Cs |
C1 |
C5H8O |
Cyclopentanone |
C2 |
C1 |
C5H8O |
Methyl cyclopropyl ketone |
Cs |
C1 |
C4H10O2 |
1,1-Dimethoxyethane |
Cs |
C1 |
C5H12O |
Propane, 2-methoxy-2-methyl- |
Cs |
C1 |
C5H10S |
3-Ethylthio-1-propene |
Cs |
C1 |
C5H10S |
3-Ethylthio-1-propene |
Cs |
C1 |
C5H12S |
Propane, 2-(ethylthio)- |
Cs |
C1 |
B2Cl4 |
Diboron tetrachloride |
C1 |
D2h |
C5H5NO |
3(2H)-Pyridinone |
Cs |
C1 |
C6H5CHCH2 |
Styrene |
Cs |
C1 |
C8H14 |
Bicyclo[2.2.2]octane |
D3h |
D3 |
C8H14 |
Bicyclo[2.2.2]octane |
D3h |
D3 |
C6H12O2 |
Hexanoic acid |
Cs |
C1 |
C4F4 |
tetrafluorcyclobutadiene |
D4h |
D2h |
CH3COC6H5 |
acetophenone |
C1 |
Cs |