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 |
---|---|---|---|---|
CH3CCl3 | Ethane, 1,1,1-trichloro- | 108.5 | 110.2 | -1.6 |
C2H3Cl | Ethene, chloro- | 122.3 | 123.5 | -1.2 |
CH2CCl2 | Ethene, 1,1-dichloro- | 122.8 | 122.9 | -0.1 |
CH3COCl | Acetyl Chloride | 111.6 | 111.7 | -0.1 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 106.4 | 108.0 | -1.6 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 107.9 | 111.4 | -3.5 |
CHClCCl2 | Trichloroethylene | 120.1 | 120.0 | 0.1 |
CHClCCl2 | Trichloroethylene | 124.4 | 124.4 | 0.0 |
CHClCCl2 | Trichloroethylene | 122.5 | 124.3 | -1.8 |
C2Cl4 | Tetrachloroethylene | 122.2 | 122.4 | -0.3 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 124.2 | 125.3 | -1.1 |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 123.8 | 121.8 | 2.0 |
C2Cl2 | dichloroacetylene | 180.0 | 180.0 | 0.0 |
B3LYP/cc-pV(T+d)Z for aCCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2ClCHCl2 | 1,1,2-trichloroethane | -3.5 |
Most positive difference | CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 2.0 |