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 |
---|---|---|---|---|
C6H6 | Benzvalene | 133.7 | 134.2 | -0.5 |
C6H6 | Benzvalene | 135.3 | 135.2 | 0.1 |
C6H6 | Benzvalene | 119.8 | 120.1 | -0.3 |
C6H6 | Benzvalene | 124.2 | 123.9 | 0.3 |
C6H6 | Benzvalene | 125.4 | 125.8 | -0.4 |
C6H6 | Benzvalene | 128.9 | 128.7 | 0.2 |
LSDA/6-311+G(3df,2p) for aCCH
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.6 | -0.5 | -0.4 | -0.3 | -0.2 | -0.1 | 1.11022302462516E-16 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C6H6 | Benzvalene | -0.5 |
Most positive difference | C6H6 | Benzvalene | 0.3 |