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 | 126.7 | -1.4 |
C6H5NO2 | Nitrobenzene | 125.3 | 126.5 | -1.2 |
CH3CH(CH3)ONO | Isopropyl nitrite | 111.2 | 107.6 | 3.6 |
CH3NO3 | Methyl nitrate | 118.1 | 117.1 | 1.0 |
CH3NO3 | Methyl nitrate | 112.4 | 111.6 | 0.8 |
CH3NO3 | Methyl nitrate | 129.5 | 131.3 | -1.8 |
CH3ONO | Methyl nitrite | 114.8 | 111.7 | 3.1 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 111.6 | -0.6 |
C2H5NO3 | Nitric acid, ethyl ester | 118.0 | 117.3 | 0.7 |
C2H6N2O2 | Dimethylnitroamine | 130.4 | 128.5 | 1.9 |
HNO3 | Nitric acid | 115.1 | 114.2 | 0.9 |
HNO3 | Nitric acid | 130.3 | 131.8 | -1.5 |
HNO3 | Nitric acid | 113.9 | 114.0 | -0.2 |
HNO2 | Nitrous acid | 110.6 | 108.0 | 2.6 |
FNO3 | Fluorine nitrate | 117.1 | 112.6 | 4.5 |
FNO3 | Fluorine nitrate | 108.4 | 113.6 | -5.2 |
FNO3 | Fluorine nitrate | 134.5 | 133.9 | 0.6 |
FNO2 | Nitryl fluoride | 136.0 | 132.3 | 3.7 |
NO2 | Nitrogen dioxide | 134.1 | 127.8 | 6.3 |
N2O4 | Dinitrogen tetroxide | 135.4 | 131.2 | 4.2 |
N2O3 | Dinitrogen trioxide | 129.8 | 130.1 | -0.3 |
ClNO2 | Nitryl chloride | 130.6 | 132.0 | -1.4 |
BLYP/STO-3G for aONO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | FNO3 | Fluorine nitrate | -5.2 |
Most positive difference | NO2 | Nitrogen dioxide | 6.3 |