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 |
---|---|---|---|---|
C2H3Cl | Ethene, chloro- | 123.8 | 123.7 | 0.1 |
C2H3Cl | Ethene, chloro- | 119.5 | 119.3 | 0.2 |
C2H3Cl | Ethene, chloro- | 121.0 | 122.1 | -1.1 |
CH3CH2SH | ethanethiol | 110.2 | 104.1 | 6.1 |
CH3CH2SH | ethanethiol | 109.7 | 110.4 | -0.7 |
CH3CH2SH | ethanethiol | 110.6 | 111.0 | -0.4 |
CH3CH2Cl | Ethyl chloride | 111.8 | 112.0 | -0.2 |
CH3CH2Cl | Ethyl chloride | 109.3 | 109.4 | -0.1 |
CH3CH2Cl | Ethyl chloride | 110.5 | 111.0 | -0.4 |
B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H3Cl | Ethene, chloro- | -1.1 |
Most positive difference | CH3CH2SH | ethanethiol | 6.1 |