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 | |||
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Species | Name | Experimental | Calculated |
MgOH | magnesium hydroxide | C∞v | Cs |
BO2 | Boron dioxide | D∞h | C∞v |
HCCO | ketenyl radical | C∞v | Cs |
C4H6 | 1-Methylcyclopropene | C1 | Cs |
HCONHCH3 | N-methylformamide | Cs | C1 |
CH3COCH3 | Acetone | C2v | C2 |
CH2ClCH2OH2+ | 2-chloroethanol, protonated | C1 | Cs |
C6H10 | 3-Hexyne | C2v | C2 |
C2H5NO3 | Nitric acid, ethyl ester | C1 | Cs |
C8H14 | Bicyclo[2.2.2]octane | D3h | D3 |
C19H16 | Triphenylmethane | C3 | C1 |