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 | 108.3 | 0.2 |
CH3CHF2 | Ethane, 1,1-difluoro- | 107.4 | 106.8 | 0.6 |
CH2CF2 | Ethene, 1,1-difluoro- | 110.6 | 111.6 | -1.0 |
CHF3 | Methane, trifluoro- | 108.6 | 108.4 | 0.2 |
CF3Br | Bromotrifluoromethane | 108.8 | 108.6 | 0.2 |
CF2Cl2 | difluorodichloromethane | 106.2 | 107.9 | -1.6 |
CF3Cl | Methane, chlorotrifluoro- | 108.6 | 108.6 | -0.0 |
CF2CCl2 | difluorodichloroethylene | 112.1 | 111.6 | 0.5 |
CF2O | Carbonic difluoride | 108.0 | 107.6 | 0.4 |
CF3OF | Trifluoromethylhypofluorite | 109.4 | 110.2 | -0.8 |
F2CCCF2 | tetrafluoroallene | 108.5 | 109.2 | -0.7 |
CF2 | Difluoromethylene | 104.9 | 104.8 | 0.1 |
CF3 | Trifluoromethyl radical | 110.8 | 111.3 | -0.5 |
B2PLYP/aug-cc-pVTZ for aFCF
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-1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.600000000000001 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF2Cl2 | difluorodichloromethane | -1.6 |
Most positive difference | CH3CHF2 | Ethane, 1,1-difluoro- | 0.6 |