Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3CCl3 | Ethane, 1,1,1-trichloro- | 108.5 | 110.0 | -1.5 |
C2H3Cl | Ethene, chloro- | 122.3 | 123.3 | -1.0 |
CH2CCl2 | Ethene, 1,1-dichloro- | 122.8 | 122.8 | -0.1 |
CH3COCl | Acetyl Chloride | 111.6 | 112.6 | -1.0 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 106.4 | 108.3 | -1.9 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 107.9 | 111.5 | -3.6 |
CHClCCl2 | Trichloroethylene | 120.1 | 120.0 | 0.1 |
CHClCCl2 | Trichloroethylene | 124.4 | 124.9 | -0.5 |
CHClCCl2 | Trichloroethylene | 122.5 | 124.6 | -2.1 |
C2Cl4 | Tetrachloroethylene | 122.2 | 122.8 | -0.6 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 124.2 | 125.6 | -1.4 |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 123.8 | 121.7 | 2.1 |
C2Cl2 | dichloroacetylene | 180.0 | 180.0 | 0.0 |
HF/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 | -3.6 |
Most positive difference | CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 2.1 |