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 |
---|---|---|---|---|
CH2FCl | fluorochloromethane | 109.4 | 106.5 | 2.9 |
CHFClBr | fluorochlorobromomethane | 108.5 | 108.1 | 0.4 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 106.5 | 105.2 | 1.3 |
HCCl | Chloromethylene | 101.4 | 99.6 | 1.8 |
LSDA/6-31G for aHCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | 5.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHFClBr | fluorochlorobromomethane | 0.4 |
Most positive difference | CH2FCl | fluorochloromethane | 2.9 |