Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
H2CO | Formaldehyde | 116.1 | 116.3 | -0.1 |
C2H4 | Ethylene | 117.6 | 117.0 | 0.6 |
CH3Cl | Methyl chloride | 110.8 | 110.3 | 0.4 |
CH3SH | Methanethiol | 110.3 | 108.8 | 1.5 |
CH3CH2SH | ethanethiol | 108.9 | 111.3 | -2.4 |
CH3CH2SH | ethanethiol | 108.9 | 107.3 | 1.6 |
CH3CH2SH | ethanethiol | 108.1 | 108.0 | 0.1 |
CH3CH2SH | ethanethiol | 106.6 | 107.3 | -0.7 |
CH3CH2SH | ethanethiol | 106.6 | 107.3 | -0.7 |
CH3CH2SH | ethanethiol | 109.3 | 108.0 | 1.3 |
CH3CH2SH | ethanethiol | 106.9 | 107.9 | -1.0 |
CH2F2 | Methane, difluoro- | 112.8 | 112.6 | 0.2 |
H2CS | Thioformaldehyde | 116.5 | 116.1 | 0.4 |
CH3 | Methyl radical | 120.0 | 120.0 | -0.0 |
CH2Cl | chloromethyl radical | 122.6 | 124.1 | -1.5 |
MP3/cc-pCVTZ for aHCH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -2.4 |
Most positive difference | CH3CH2SH | ethanethiol | 1.6 |