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 | 124.8 | 0.5 |
CH3CH(CH3)ONO | Isopropyl nitrite | 111.2 | 111.0 | 0.2 |
CH3NO3 | Methyl nitrate | 118.1 | 117.3 | 0.8 |
CH3NO3 | Methyl nitrate | 112.4 | 113.1 | -0.7 |
CH3NO3 | Methyl nitrate | 129.5 | 129.6 | -0.1 |
CH3ONO | Methyl nitrite | 114.8 | 114.0 | 0.8 |
C2H6N2O2 | Dimethylnitroamine | 130.4 | 125.9 | 4.5 |
HNO3 | Nitric acid | 115.1 | 115.7 | -0.7 |
HNO3 | Nitric acid | 130.3 | 130.1 | 0.2 |
HNO3 | Nitric acid | 113.9 | 114.2 | -0.4 |
HNO2 | Nitrous acid | 110.6 | 110.7 | -0.1 |
FNO3 | Fluorine nitrate | 117.1 | 117.2 | -0.1 |
FNO3 | Fluorine nitrate | 108.4 | 108.3 | 0.1 |
FNO3 | Fluorine nitrate | 134.5 | 134.5 | -0.0 |
NO2 | Nitrogen dioxide | 134.1 | 133.8 | 0.3 |
N2O4 | Dinitrogen tetroxide | 135.4 | 134.2 | 1.2 |
N2O3 | Dinitrogen trioxide | 129.8 | 131.3 | -1.4 |
NO3 | Nitrogen trioxide | 120.0 | 120.0 | 0.0 |
ClNO2 | Nitryl chloride | 130.6 | 131.5 | -0.9 |
B1B95/CEP-31G* for aONO
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-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | N2O3 | Dinitrogen trioxide | -1.4 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 4.5 |