Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Point group | |||
---|---|---|---|
Species | Name | Experimental | Calculated |
HD | Deuterium hydride | C∞v | D∞h |
HDO | Water-d1 | Cs | C2v |
C2H4+ | Ethylene cation | D2h | D2 |
HCN+ | hydrogen cyanide cation | C∞v | Cs |
BeOH | beryllium monohydroxide | Cs | C∞v |
BeOH | beryllium monohydroxide | Cs | C∞v |
H2O2 | Hydrogen peroxide | C2 | C2h |
CH3S | thiomethoxy | C3v | C1 |
C3 | carbon trimer | C2v | D∞h |
NH2CN | cyanamide | Cs | C2v |
NHCHNH2 | aminomethanimine | C1 | Cs |
BO2 | Boron dioxide | D∞h | C∞v |
BO2 | Boron dioxide | D∞h | C∞v |
CaF2 | Calcium difluoride | C2v | D∞h |
C4H6 | 1-Methylcyclopropene | C1 | Cs |
HCONHCH3 | N-methylformamide | Cs | C1 |
CH3COCH3 | Acetone | C2v | C2 |
CF3+ | Trifluoromethyl cation | D3h | C3v |
SO3- | Sulfur trioxide anion | D3h | C3v |
C3H5Cl | 1-Propene, 3-chloro- | Cs | C1 |
CH2ClCH2OH2+ | 2-chloroethanol, protonated | C1 | Cs |
C(NH2)H2CH2CH2CH3 | 1-Butanamine | C1 | Cs |
B2O3 | diboron trioxide | C2v | D∞h |
C2H6N2O | Urea, methyl- | Cs | C1 |
CHCl2CHO | dichloroacetaldehyde | C1 | Cs |
C6H10 | 3-Hexyne | C2v | C2 |
C6H14 | Butane, 2,2-dimethyl- | C1 | Cs |
C2H4N4 | 1H-Tetrazole, 1-methyl- | Cs | C1 |
C2H5NO3 | Nitric acid, ethyl ester | C1 | Cs |
C4H10O2 | 1,1-Dimethoxyethane | Cs | C1 |
C8H14 | Bicyclo[2.2.2]octane | D3h | D3 |
C6H12O2 | Hexanoic acid | Cs | C1 |
CH3COC6H5 | acetophenone | C1 | Cs |