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 | 109.1 | 1.0 |
CFCl3 | Trichloromonofluoromethane | 108.4 | 109.8 | -1.4 |
CF2Cl2 | difluorodichloromethane | 109.5 | 109.4 | 0.1 |
CF3Cl | Methane, chlorotrifluoro- | 110.3 | 108.4 | 1.9 |
CH2FCl | fluorochloromethane | 110.1 | 111.4 | -1.3 |
CHFClBr | fluorochlorobromomethane | 109.9 | 108.9 | 1.0 |
CFCl | chlorofluoromethylene | 107.6 | 103.6 | 4.0 |
B3LYP/STO-3G for aFCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CFCl3 | Trichloromonofluoromethane | -1.4 |
Most positive difference | CFCl | chlorofluoromethylene | 4.0 |