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 | 126.1 | -0.8 |
CH3ONO | Methyl nitrite | 114.8 | 115.6 | -0.8 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 112.6 | -1.6 |
C2H5NO3 | Nitric acid, ethyl ester | 118.0 | 117.3 | 0.7 |
HNO3 | Nitric acid | 115.1 | 115.6 | -0.5 |
HNO3 | Nitric acid | 130.3 | 130.7 | -0.4 |
HNO3 | Nitric acid | 113.9 | 113.7 | 0.2 |
FNO2 | Nitryl fluoride | 136.0 | 136.2 | -0.2 |
NO2 | Nitrogen dioxide | 134.1 | 134.5 | -0.4 |
N2O3 | Dinitrogen trioxide | 129.8 | 132.7 | -2.9 |
ClNO2 | Nitryl chloride | 130.6 | 134.7 | -4.1 |
MP2=FULL/6-31G(2df,p) for aONO
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-4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | ClNO2 | Nitryl chloride | -4.1 |
Most positive difference | C2H5NO3 | Nitric acid, ethyl ester | 0.7 |