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 | 108.9 | -0.7 |
CH2FCl | fluorochloromethane | 109.4 | 107.3 | 2.1 |
CHFClBr | fluorochlorobromomethane | 108.5 | 108.6 | -0.1 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 106.5 | 106.3 | 0.2 |
HCCl | Chloromethylene | 101.4 | 101.1 | 0.3 |
LSDA/6-311G** for aHCCl
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 | CH3Cl | Methyl chloride | -0.7 |
Most positive difference | CH2FCl | fluorochloromethane | 2.1 |