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 |
---|---|---|---|---|
CCl4 | Carbon tetrachloride | 109.5 | 109.5 | -0.0 |
CHCl3 | Chloroform | 110.9 | 111.4 | -0.5 |
CH2Cl2 | Methylene chloride | 112.2 | 113.2 | -1.0 |
CF2Cl2 | difluorodichloromethane | 112.6 | 112.0 | 0.5 |
CF2CCl2 | difluorodichloroethylene | 119.0 | 117.9 | 1.1 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.3 | 108.3 | -0.0 |
B2PLYP=FULLultrafine/6-311G** for aClCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2Cl2 | Methylene chloride | -1.0 |
Most positive difference | CF2CCl2 | difluorodichloroethylene | 1.1 |