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 |
CH2Cl2 | Methylene chloride | 108.1 | 108.3 | -0.1 |
CHF2Cl | difluorochloromethane | 110.7 | 109.7 | 1.1 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 109.0 | 106.0 | 3.0 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 112.6 | 115.9 | -3.4 |
CH2FCl | fluorochloromethane | 109.4 | 107.7 | 1.7 |
CHFClBr | fluorochlorobromomethane | 108.5 | 109.5 | -1.0 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 106.5 | 106.8 | -0.3 |
HCCl | Chloromethylene | 101.4 | 102.9 | -1.5 |
MP2=FULL/6-31G* for aHCCl
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0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | -3.4 |
Most positive difference | CH2ClCHClCH3 | Propane, 1,2-dichloro- | 3.0 |