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 |
---|---|---|---|---|
CH2Cl2 | Methylene chloride | 112.2 | 111.0 | 1.2 |
CBrCl3 | Methane, bromotrichloro- | 109.7 | 108.0 | 1.7 |
CF2CCl2 | difluorodichloroethylene | 119.0 | 118.3 | 0.7 |
CCl2 | dichloromethylene | 109.2 | 105.7 | 3.5 |
MP4/3-21G for aClCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | 5.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF2CCl2 | difluorodichloroethylene | 0.7 |
Most positive difference | CCl2 | dichloromethylene | 3.5 |