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 |
---|---|---|---|---|
CH3Cl | Methyl chloride | 108.2 | 107.3 | 0.9 |
CH2Cl2 | Methylene chloride | 108.1 | 107.8 | 0.3 |
CHF2Cl | difluorochloromethane | 110.7 | 109.6 | 1.2 |
CH2FCl | fluorochloromethane | 109.4 | 107.6 | 1.8 |
CHFClBr | fluorochlorobromomethane | 108.5 | 108.6 | -0.1 |
HCCl | Chloromethylene | 101.4 | 101.2 | 0.2 |
CID/6-31G for aHCCl
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 | CHFClBr | fluorochlorobromomethane | -0.1 |
Most positive difference | CH2FCl | fluorochloromethane | 1.8 |