Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3NO2 | Methane, nitro- | 125.3 | 127.2 | -1.9 |
HNO3 | Nitric acid | 115.1 | 114.4 | 0.7 |
HNO3 | Nitric acid | 130.3 | 132.0 | -1.7 |
HNO3 | Nitric acid | 113.9 | 113.6 | 0.2 |
FNO2 | Nitryl fluoride | 136.0 | 135.1 | 0.9 |
NO2 | Nitrogen dioxide | 134.1 | 133.3 | 0.8 |
N2O4 | Dinitrogen tetroxide | 135.4 | 135.5 | -0.1 |
B97D3/3-21G* for aONO
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0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3NO2 | Methane, nitro- | -1.9 |
Most positive difference | FNO2 | Nitryl fluoride | 0.9 |