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 |
---|---|---|---|---|
C2H4 | Ethylene | 121.2 | 121.5 | -0.3 |
CH3CH2SH | ethanethiol | 110.2 | 110.5 | -0.3 |
CH3CH2SH | ethanethiol | 109.7 | 110.9 | -1.2 |
CH3CH2SH | ethanethiol | 110.6 | 110.3 | 0.3 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
MP3=FULL/cc-pCVTZ for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -1.2 |
Most positive difference | CH3CH2SH | ethanethiol | 0.3 |