Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CF3Br | Bromotrifluoromethane | 110.1 | 111.3 | -1.2 |
CBrClF2 | Methane, bromochlorodifluoro- | 108.6 | 109.4 | -0.8 |
CH2BrF | Methane, bromofluoro- | 111.0 | 109.5 | 1.5 |
CHFClBr | fluorochlorobromomethane | 109.0 | 108.8 | 0.2 |
HF/CEP-31G for aFCBr
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF3Br | Bromotrifluoromethane | -1.2 |
Most positive difference | CH2BrF | Methane, bromofluoro- | 1.5 |