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 | 110.4 | -0.2 |
CBrClF2 | Methane, bromochlorodifluoro- | 108.6 | 110.9 | -2.4 |
CH2BrF | Methane, bromofluoro- | 111.0 | 112.0 | -1.0 |
CHFClBr | fluorochlorobromomethane | 109.0 | 111.5 | -2.5 |
MP2=FULL/STO-3G for aFCBr
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHFClBr | fluorochlorobromomethane | -2.5 |
Most positive difference | CF3Br | Bromotrifluoromethane | -0.2 |