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 |
---|---|---|---|---|
CH3CH2Cl | Ethyl chloride | 111.0 | 111.3 | -0.2 |
C2H3Cl | Ethene, chloro- | 122.3 | 123.2 | -0.9 |
CH3CHClCH3 | Propane, 2-chloro- | 109.4 | 109.1 | 0.3 |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 117.2 | 117.1 | 0.1 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.9 | 108.7 | 0.2 |
B2PLYP=FULLultrafine/aug-cc-pVTZ for aCCCl
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 | C2H3Cl | Ethene, chloro- | -0.9 |
Most positive difference | CH3CHClCH3 | Propane, 2-chloro- | 0.3 |