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 |
---|---|---|---|---|
CF2CCl2 | difluorodichloroethylene | 120.5 | 120.9 | -0.4 |
ClCOClCO | Oxalyl chloride | 111.7 | 109.3 | 2.4 |
CH2ClCHO | chloroacetaldehyde | 110.4 | 109.7 | 0.7 |
C6H4Cl2 | 1,3-dichlorobenzene | 118.9 | 118.8 | 0.1 |
CH2ClCCCl | 1,3-dichloropropyne | 112.1 | 111.8 | 0.4 |
CH2ClCCCl | 1,3-dichloropropyne | 176.6 | 179.9 | -3.3 |
C2H2ClF | 1-chloro-1-fluoroethylene | 126.3 | 121.3 | 4.9 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.9 | 108.6 | 0.3 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 117.2 | 116.2 | 1.0 |
CH3CHClCH3 | Propane, 2-chloro- | 109.4 | 109.2 | 0.2 |
HSEh1PBE/STO-3G 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 | CH2ClCCCl | 1,3-dichloropropyne | -3.3 |
Most positive difference | C2H2ClF | 1-chloro-1-fluoroethylene | 4.9 |