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 | 125.5 | -0.2 |
CH3CH(CH3)ONO | Isopropyl nitrite | 111.2 | 111.0 | 0.2 |
CH3NO3 | Methyl nitrate | 118.1 | 117.1 | 1.0 |
CH3NO3 | Methyl nitrate | 112.4 | 112.1 | 0.2 |
CH3NO3 | Methyl nitrate | 129.5 | 130.8 | -1.3 |
CH3ONO | Methyl nitrite | 114.8 | 114.3 | 0.5 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 112.3 | -1.3 |
C2H5NO3 | Nitric acid, ethyl ester | 118.0 | 117.3 | 0.7 |
C2H6N2O2 | Dimethylnitroamine | 130.4 | 125.9 | 4.5 |
HNO3 | Nitric acid | 115.1 | 115.5 | -0.4 |
HNO3 | Nitric acid | 130.3 | 131.1 | -0.8 |
HNO3 | Nitric acid | 113.9 | 113.4 | 0.5 |
HNO2 | Nitrous acid | 110.6 | 110.7 | -0.1 |
FNO3 | Fluorine nitrate | 117.1 | 116.7 | 0.4 |
FNO3 | Fluorine nitrate | 108.4 | 107.2 | 1.2 |
FNO3 | Fluorine nitrate | 134.5 | 136.1 | -1.6 |
FNO2 | Nitryl fluoride | 136.0 | 137.0 | -1.0 |
NO2 | Nitrogen dioxide | 134.1 | 133.3 | 0.8 |
N2O4 | Dinitrogen tetroxide | 135.4 | 134.3 | 1.1 |
N2O3 | Dinitrogen trioxide | 129.8 | 130.7 | -0.9 |
ClNO2 | Nitryl chloride | 130.6 | 133.1 | -2.5 |
BLYP/6-31+G** for aONO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | ClNO2 | Nitryl chloride | -2.5 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 4.5 |