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 |
---|---|---|---|---|
C2H3Cl | Ethene, chloro- | 122.3 | 123.0 | -0.7 |
CH2CCl2 | Ethene, 1,1-dichloro- | 122.8 | 122.7 | 0.1 |
CH3COCl | Acetyl Chloride | 111.6 | 111.3 | 0.3 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 106.4 | 107.9 | -1.5 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 107.9 | 110.9 | -3.0 |
CHClCCl2 | Trichloroethylene | 120.1 | 120.0 | 0.1 |
CHClCCl2 | Trichloroethylene | 124.4 | 123.9 | 0.5 |
CHClCCl2 | Trichloroethylene | 122.5 | 123.4 | -0.9 |
C2Cl4 | Tetrachloroethylene | 122.2 | 122.0 | 0.1 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 124.2 | 124.4 | -0.2 |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 123.8 | 121.3 | 2.5 |
C2Cl2 | dichloroacetylene | 180.0 | 180.0 | 0.0 |
MP2/cc-pV(T+d)Z for aCCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2ClCHCl2 | 1,1,2-trichloroethane | -3.0 |
Most positive difference | CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 2.5 |