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 |
---|---|---|---|---|
CHCl3 | Chloroform | 108.0 | 107.7 | 0.3 |
CH3Cl | Methyl chloride | 108.2 | 108.2 | -0.0 |
CH2Cl2 | Methylene chloride | 108.1 | 108.0 | 0.2 |
CHF2Cl | difluorochloromethane | 110.7 | 108.7 | 2.0 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 109.0 | 105.1 | 3.9 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 112.6 | 114.1 | -1.5 |
CH2FCl | fluorochloromethane | 109.4 | 107.5 | 1.9 |
CHFClBr | fluorochlorobromomethane | 108.5 | 108.7 | -0.2 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 106.5 | 105.9 | 0.6 |
HCCl | Chloromethylene | 101.4 | 102.2 | -0.8 |
B3LYPultrafine/aug-cc-pVTZ for aHCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | -1.5 |
Most positive difference | CH2ClCHClCH3 | Propane, 1,2-dichloro- | 3.9 |