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 | 107.8 | 0.3 |
CH2Cl2 | Methylene chloride | 108.1 | 107.7 | 0.4 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 109.0 | 104.1 | 4.9 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 112.6 | 113.8 | -1.3 |
CHFClBr | fluorochlorobromomethane | 108.5 | 108.8 | -0.3 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 106.5 | 105.2 | 1.3 |
BLYP/aug-cc-pVDZ for aHCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | -1.3 |
Most positive difference | CH2ClCHClCH3 | Propane, 1,2-dichloro- | 4.9 |