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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 |
HDO | Water-d1 | Cs | C2v |
C2H | Ethynyl radical | C∞v | Cs |
HCN+ | hydrogen cyanide cation | C∞v | Cs |
NaOH | sodium hydroxide | C∞v | Cs |
MgOH | magnesium hydroxide | C∞v | Cs |
C3 | carbon trimer | D∞h | C2v |
BO2 | Boron dioxide | D∞h | C∞v |
HCNO | fulminic acid | C∞v | Cs |
C(CH3)3 | Tert-butyl radical | C3v | Cs |
CH3COCH3 | Acetone | C2v | C2 |
C5H8 | 1,3-Pentadiene, (Z)- | Cs | C1 |
C(NH2)H2CH2CH2CH3 | 1-Butanamine | C1 | Cs |
C4H6O | Cyclobutanone | C2v | Cs |
CH3COOCH3 | methyl acetate | Cs | C1 |
C2H6N2O | Urea, methyl- | Cs | C1 |
C4H8O | Cyclobutanol | Cs | C1 |
C6H8 | (E)-hexa-2,3,4-triene | C2h | Cs |
C6H10 | 3-Hexyne | C2v | C2 |
C6H12 | hex-1-ene | C1 | Cs |
C6H14 | Butane, 2,2-dimethyl- | C1 | Cs |
C2H4N4 | 1H-Tetrazole, 1-methyl- | Cs | C1 |
C5H9N | Propanenitrile, 2,2-dimethyl- | C3v | Cs |