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 |
---|---|---|---|---|
CH3CH2Cl | Ethyl chloride | 111.0 | 111.4 | -0.3 |
C2H3Cl | Ethene, chloro- | 122.3 | 123.1 | -0.8 |
CH3CHClCH3 | Propane, 2-chloro- | 109.4 | 109.3 | 0.1 |
CH3CHCl2 | Ethane, 1,1-dichloro- | 111.0 | 110.7 | 0.3 |
CH2CCl2 | Ethene, 1,1-dichloro- | 122.8 | 122.6 | 0.1 |
CH3COCl | Acetyl Chloride | 111.6 | 111.9 | -0.3 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 106.4 | 107.9 | -1.5 |
CH2ClCHCl2 | 1,1,2-trichloroethane | 107.9 | 111.4 | -3.5 |
CF2CCl2 | difluorodichloroethylene | 120.5 | 120.8 | -0.3 |
ClCOClCO | Oxalyl chloride | 111.7 | 112.0 | -0.3 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 109.0 | 109.3 | -0.3 |
CH2ClCHO | chloroacetaldehyde | 110.4 | 111.7 | -1.3 |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 124.2 | 125.1 | -0.9 |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 123.8 | 121.5 | 2.3 |
CH2ClCH2CH3 | Propane, 1-chloro- | 111.3 | 111.6 | -0.3 |
CH2ClCH2CH3 | Propane, 1-chloro- | 112.2 | 111.6 | 0.6 |
CH2ClCCCl | 1,3-dichloropropyne | 112.1 | 112.2 | -0.1 |
CH2ClCCCl | 1,3-dichloropropyne | 176.6 | 176.1 | 0.5 |
C2H2ClF | 1-chloro-1-fluoroethylene | 126.3 | 125.7 | 0.6 |
C2Cl2 | dichloroacetylene | 180.0 | 177.1 | 2.9 |
C3H5Cl | 1-chloro-1-propene(Z) | 125.2 | 124.4 | 0.8 |
C3H5Cl | 1-chloro-1-propene(E) | 121.9 | 123.1 | -1.2 |
MP4/6-31G* for aCCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
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 | CH2ClCHCl2 | 1,1,2-trichloroethane | -3.5 |
Most positive difference | C2Cl2 | dichloroacetylene | 2.9 |