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 |
---|---|---|---|---|
CH3CHClCH3 | Propane, 2-chloro- | 109.4 | 109.1 | 0.3 |
CF2CCl2 | difluorodichloroethylene | 120.5 | 120.9 | -0.4 |
ClCOClCO | Oxalyl chloride | 111.7 | 111.9 | -0.2 |
CH2ClCHO | chloroacetaldehyde | 110.4 | 110.1 | 0.3 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 117.2 | 117.2 | -0.0 |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 110.3 | 114.2 | -3.9 |
CH2ClCCCl | 1,3-dichloropropyne | 112.1 | 111.7 | 0.4 |
CH2ClCCCl | 1,3-dichloropropyne | 176.6 | 179.8 | -3.2 |
C2H2ClF | 1-chloro-1-fluoroethylene | 126.3 | 125.2 | 1.1 |
C2Cl2 | dichloroacetylene | 180.0 | 180.0 | 0.0 |
CCSD(T)/cc-pVTZ 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 | CH2ClCHCHCH3 | 2-Butene, 1-chloro- | -3.9 |
Most positive difference | C2H2ClF | 1-chloro-1-fluoroethylene | 1.1 |