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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 |
---|---|---|---|---|
C3H8 | Propane | 111.8 | 111.5 | 0.3 |
C3H8 | Propane | 110.6 | 110.9 | -0.3 |
C3H8 | Propane | 109.5 | 109.4 | 0.1 |
CH3CH2NH2 | Ethylamine | 113.2 | 111.4 | 1.8 |
CH3CH2SH | ethanethiol | 110.2 | 110.2 | 0.0 |
CH3CH2SH | ethanethiol | 109.7 | 111.0 | -1.3 |
CH3CH2SH | ethanethiol | 110.6 | 110.0 | 0.6 |
C2H5N | Aziridine | 117.8 | 117.9 | -0.2 |
C2H5N | Aziridine | 119.3 | 120.0 | -0.7 |
C4H4N2 | Pyrazine | 120.0 | 120.8 | -0.8 |
C2H | Ethynyl radical | 180.0 | 180.0 | 0.0 |
CISD/6-31G** for aHCC
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-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH2SH | ethanethiol | -1.3 |
Most positive difference | CH3CH2NH2 | Ethylamine | 1.8 |