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 | 108.8 | 109.2 | -0.4 |
CF3COOH | trifluoroacetic acid | 109.4 | 109.1 | 0.3 |
CF2CCl2 | difluorodichloroethylene | 112.1 | 112.8 | -0.7 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 107.4 | 109.2 | -1.8 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 106.9 | 107.3 | -0.4 |
CF2 | Difluoromethylene | 104.9 | 103.8 | 1.0 |
CF3 | Trifluoromethyl radical | 110.8 | 111.1 | -0.4 |
LSDA/6-31G** for aFCF
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8 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHF2CHF2 | 1,1,2,2-tetrafluoroethane | -1.8 |
Most positive difference | CF2 | Difluoromethylene | 1.0 |