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 |
---|---|---|---|---|
CH3CH2SH | ethanethiol | 106.6 | 108.0 | -1.5 |
CH3CH2SH | ethanethiol | 109.3 | 108.1 | 1.3 |
H2CS | Thioformaldehyde | 116.5 | 115.7 | 0.9 |
CH2F2 | Methane, difluoro- | 112.8 | 113.1 | -0.3 |
CH2Cl2 | Methylene chloride | 112.1 | 111.9 | 0.2 |
CH3CH2SH | ethanethiol | 106.6 | 97.0 | 9.6 |
CH3CH2SH | ethanethiol | 108.1 | 108.1 | 0.0 |
CH3CH2SH | ethanethiol | 108.9 | 108.0 | 0.9 |
CH3CH2SH | ethanethiol | 108.9 | 108.6 | 0.3 |
CH3SH | Methanethiol | 110.3 | 108.6 | 1.7 |
CH3Cl | Methyl chloride | 110.8 | 110.4 | 0.4 |
CH2CS | Thioketene | 120.3 | 118.4 | 1.9 |
C2H4S | Thiirane | 115.8 | 115.0 | 0.8 |
CH2PH | Phosphaethene | 117.2 | 115.6 | 1.6 |
H2CSe | Selenoformaldehyde | 117.9 | 116.6 | 1.3 |
PBEPBEultrafine/cc-pV(T+d)Z for aHCH
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 | CH3CH2SH | ethanethiol | -1.5 |
Most positive difference | CH3CH2SH | ethanethiol | 9.6 |