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 | 109.3 | 0.8 |
CF2Cl2 | difluorodichloromethane | 109.5 | 109.3 | 0.2 |
CF3Cl | Methane, chlorotrifluoro- | 110.3 | 109.9 | 0.4 |
CH2FCl | fluorochloromethane | 110.1 | 110.2 | -0.1 |
CHFClBr | fluorochlorobromomethane | 109.9 | 109.3 | 0.7 |
CFCl | chlorofluoromethylene | 107.6 | 106.2 | 1.4 |
MP2/6-31G(2df,p) for aFCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | 2.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2FCl | fluorochloromethane | -0.1 |
Most positive difference | CFCl | chlorofluoromethylene | 1.4 |