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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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You are here: Calculated > Geometry > Bad Calculations > Bad point group OR Resources > Bad Calculations > Geometry > Bad point group OR FAQ Help > List > Geometry > Bad point group |
Point group | |||
---|---|---|---|
Species | Name | Experimental | Calculated |
HD | Deuterium hydride | C∞v | D∞h |
HDO | Water-d1 | Cs | C2v |
CH3S | thiomethoxy | C3v | C1 |
BO2 | Boron dioxide | D∞h | C∞v |
BO2 | Boron dioxide | D∞h | C∞v |
C4H6 | 1-Methylcyclopropene | C1 | Cs |
CH3COCH3 | Acetone | C2v | C2 |
CF3+ | Trifluoromethyl cation | D3h | C3v |
SO3- | Sulfur trioxide anion | D3h | C3v |
C6H12O2 | Hexanoic acid | Cs | C1 |