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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 |
---|---|---|---|---|
H2CO | Formaldehyde | 116.1 | 116.5 | -0.3 |
CH4 | Methane | 109.5 | 109.5 | -0.0 |
CH3 | Methyl radical | 120.0 | 120.0 | -0.0 |
CH2 | Methylene | 135.5 | 133.7 | 1.8 |
CH2 | Methylene | 102.4 | 133.7 | -31.4 |
QCISD(TQ)/cc-pVQZ for aHCH
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-35 | -30 | -25 | -20 | -15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2 | Methylene | -31.4 |
Most positive difference | CH2 | Methylene | 1.8 |