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 |
---|---|---|---|---|
CH2F2 | Methane, difluoro- | 108.5 | 109.4 | -0.9 |
CH3CHF2 | Ethane, 1,1-difluoro- | 107.4 | 108.0 | -0.6 |
CH2CF2 | Ethene, 1,1-difluoro- | 110.6 | 109.6 | 1.0 |
CHF3 | Methane, trifluoro- | 108.6 | 108.3 | 0.2 |
CF3Br | Bromotrifluoromethane | 108.8 | 108.6 | 0.2 |
CF2Cl2 | difluorodichloromethane | 106.2 | 108.8 | -2.6 |
CF3Cl | Methane, chlorotrifluoro- | 108.6 | 108.9 | -0.3 |
CF4 | Carbon tetrafluoride | 109.5 | 109.5 | -0.0 |
CF3COOH | trifluoroacetic acid | 109.4 | 109.1 | 0.3 |
C3F8 | perfluoropropane | 107.0 | 109.8 | -2.8 |
C3F8 | perfluoropropane | 109.3 | 109.2 | 0.1 |
C2F4 | Tetrafluoroethylene | 112.4 | 113.4 | -1.0 |
CF2O | Carbonic difluoride | 108.0 | 107.8 | 0.2 |
CF3CN | Acetonitrile, trifluoro- | 109.2 | 108.5 | 0.7 |
C2HF3 | Trifluoroethylene | 112.0 | 112.0 | 0.0 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 107.4 | 109.0 | -1.6 |
CF3OF | Trifluoromethylhypofluorite | 109.4 | 110.3 | -0.9 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 106.9 | 107.5 | -0.6 |
F2CCCF2 | tetrafluoroallene | 108.5 | 108.1 | 0.4 |
CF2 | Difluoromethylene | 104.9 | 103.6 | 1.3 |
CF3 | Trifluoromethyl radical | 110.8 | 111.5 | -0.7 |
B1B95/3-21G for aFCF
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-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 | C3F8 | perfluoropropane | -2.8 |
Most positive difference | CF2 | Difluoromethylene | 1.3 |