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 | 104.4 | 5.8 |
CH3CH2SH | ethanethiol | 109.7 | 110.5 | -0.8 |
CH3CH2SH | ethanethiol | 110.6 | 110.8 | -0.2 |
HCCF | Fluoroacetylene | 180.0 | 180.0 | 0.0 |
QCISD/cc-pCVTZ for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -0.8 |
Most positive difference | CH3CH2SH | ethanethiol | 5.8 |