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 |
---|---|---|---|---|
H2CO | Formaldehyde | 116.1 | 115.8 | 0.4 |
C2H4 | Ethylene | 117.6 | 116.6 | 1.0 |
CH3CH2SH | ethanethiol | 108.1 | 107.8 | 0.3 |
CH3CH2SH | ethanethiol | 106.6 | 106.9 | -0.3 |
CH3CH2SH | ethanethiol | 106.6 | 106.9 | -0.3 |
CH3CH2SH | ethanethiol | 109.3 | 107.8 | 1.5 |
CH3CH2SH | ethanethiol | 106.9 | 107.9 | -0.9 |
CH2Cl2 | Methylene chloride | 112.1 | 111.5 | 0.6 |
CH2F2 | Methane, difluoro- | 112.8 | 112.9 | -0.1 |
H2CS | Thioformaldehyde | 116.5 | 115.6 | 0.9 |
CH3 | Methyl radical | 120.0 | 120.0 | 0.0 |
CH2Cl | chloromethyl radical | 122.6 | 124.3 | -1.7 |
CH3CH2SH | ethanethiol | 108.9 | 106.9 | 2.0 |
CH3CH2SH | ethanethiol | 108.9 | 111.5 | -2.6 |
CH3SH | Methanethiol | 110.3 | 108.6 | 1.7 |
CH3Cl | Methyl chloride | 110.8 | 110.3 | 0.4 |
B3PW91/cc-pCVTZ for aHCH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -2.6 |
Most positive difference | CH3CH2SH | ethanethiol | 2.0 |