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 |
---|---|---|---|---|
CHF2Cl | difluorochloromethane | 107.0 | 110.4 | -3.4 |
CF3Br | Bromotrifluoromethane | 108.8 | 109.0 | -0.2 |
CF3COOH | trifluoroacetic acid | 109.4 | 109.0 | 0.4 |
CF2CCl2 | difluorodichloroethylene | 112.1 | 112.0 | 0.1 |
CBrClF2 | Methane, bromochlorodifluoro- | 106.8 | 110.0 | -3.2 |
C2HF3 | Trifluoroethylene | 112.0 | 112.3 | -0.3 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 107.4 | 109.2 | -1.8 |
CF3OF | Trifluoromethylhypofluorite | 109.4 | 110.1 | -0.7 |
CF2 | Difluoromethylene | 104.9 | 104.1 | 0.8 |
MP4/3-21G for aFCF
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0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHF2Cl | difluorochloromethane | -3.4 |
Most positive difference | CF2 | Difluoromethylene | 0.8 |