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 | 108.5 | -0.0 |
CH3CHF2 | Ethane, 1,1-difluoro- | 107.4 | 106.8 | 0.6 |
CH2CF2 | Ethene, 1,1-difluoro- | 110.6 | 109.5 | 1.1 |
CHF3 | Methane, trifluoro- | 108.6 | 108.5 | 0.1 |
CF3Br | Bromotrifluoromethane | 108.8 | 108.8 | 0.0 |
CF2Cl2 | difluorodichloromethane | 106.2 | 108.0 | -1.8 |
CF3Cl | Methane, chlorotrifluoro- | 108.6 | 108.7 | -0.1 |
CF4 | Carbon tetrafluoride | 109.5 | 109.5 | -0.0 |
C2F4 | Tetrafluoroethylene | 112.4 | 113.2 | -0.8 |
CF2O | Carbonic difluoride | 108.0 | 107.7 | 0.3 |
CF3CN | Acetonitrile, trifluoro- | 109.2 | 108.6 | 0.6 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 106.9 | 106.9 | -0.0 |
F2CCCF2 | tetrafluoroallene | 108.5 | 109.2 | -0.7 |
CF2 | Difluoromethylene | 104.9 | 104.8 | 0.1 |
CF3 | Trifluoromethyl radical | 110.8 | 111.4 | -0.6 |
B3LYP/6-311+G(3df,2p) for aFCF
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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 | CF2Cl2 | difluorodichloromethane | -1.8 |
Most positive difference | CH2CF2 | Ethene, 1,1-difluoro- | 1.1 |