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 |
---|---|---|---|---|
C6H5NO2 | Nitrobenzene | 125.3 | 123.8 | 1.5 |
CH3CH(CH3)ONO | Isopropyl nitrite | 111.2 | 111.2 | 0.0 |
CH3NO3 | Methyl nitrate | 118.1 | 117.5 | 0.6 |
CH3NO3 | Methyl nitrate | 112.4 | 113.5 | -1.1 |
CH3NO3 | Methyl nitrate | 129.5 | 129.0 | 0.5 |
CH3ONO | Methyl nitrite | 114.8 | 114.0 | 0.8 |
C2H6N2O2 | Dimethylnitroamine | 130.4 | 125.3 | 5.1 |
HNO3 | Nitric acid | 115.1 | 116.0 | -0.9 |
HNO3 | Nitric acid | 130.3 | 129.7 | 0.5 |
HNO3 | Nitric acid | 113.9 | 114.3 | -0.4 |
HNO2 | Nitrous acid | 110.6 | 110.7 | -0.1 |
FNO3 | Fluorine nitrate | 117.1 | 117.5 | -0.4 |
FNO3 | Fluorine nitrate | 108.4 | 108.2 | 0.2 |
FNO3 | Fluorine nitrate | 134.5 | 134.3 | 0.2 |
NO2 | Nitrogen dioxide | 134.1 | 133.9 | 0.2 |
N2O4 | Dinitrogen tetroxide | 135.4 | 133.8 | 1.6 |
N2O3 | Dinitrogen trioxide | 129.8 | 131.2 | -1.4 |
ClNO2 | Nitryl chloride | 130.6 | 131.2 | -0.6 |
B1B95/CEP-31G for aONO
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-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | N2O3 | Dinitrogen trioxide | -1.4 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 5.1 |