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 |
---|---|---|---|---|
CH3NO2 | Methane, nitro- | 125.3 | 125.6 | -0.3 |
HNO3 | Nitric acid | 115.1 | 115.8 | -0.7 |
HNO3 | Nitric acid | 130.3 | 130.0 | 0.3 |
HNO3 | Nitric acid | 113.9 | 114.3 | -0.4 |
NO2 | Nitrogen dioxide | 134.1 | 134.5 | -0.4 |
N2O4 | Dinitrogen tetroxide | 135.4 | 134.5 | 0.9 |
wB97X-D/aug-cc-pVQZ for aONO
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-0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNO3 | Nitric acid | -0.7 |
Most positive difference | N2O4 | Dinitrogen tetroxide | 0.9 |