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 | 110.1 | 109.6 | 0.5 |
CFCl3 | Trichloromonofluoromethane | 108.4 | 107.6 | 0.8 |
CF2Cl2 | difluorodichloromethane | 109.5 | 109.1 | 0.3 |
CF3Cl | Methane, chlorotrifluoro- | 110.3 | 110.9 | -0.6 |
CH2FCl | fluorochloromethane | 110.1 | 109.8 | 0.3 |
CHFClBr | fluorochlorobromomethane | 109.9 | 108.7 | 1.2 |
CFCl | chlorofluoromethylene | 107.6 | 105.4 | 2.2 |
B3LYP/CEP-121G for aFCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF3Cl | Methane, chlorotrifluoro- | -0.6 |
Most positive difference | CFCl | chlorofluoromethylene | 2.2 |