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 | 107.5 | 0.5 |
CH3Cl | Methyl chloride | 108.2 | 108.3 | -0.2 |
CH2Cl2 | Methylene chloride | 108.1 | 108.0 | 0.2 |
CHF2Cl | difluorochloromethane | 110.7 | 108.9 | 1.8 |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 109.0 | 104.5 | 4.5 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 112.6 | 113.8 | -1.3 |
CH2FCl | fluorochloromethane | 109.4 | 107.4 | 2.0 |
CHFClBr | fluorochlorobromomethane | 108.5 | 108.5 | 0.0 |
CH2CHCH2CH2Cl | 1-Butene, 4-chloro- | 106.5 | 105.5 | 1.0 |
HCCl | Chloromethylene | 101.4 | 101.7 | -0.3 |
B3LYP/6-311G* for aHCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
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- | 4.5 |