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 |
---|---|---|---|---|
ClNO2 | Nitryl chloride | 130.6 | 133.6 | -3.0 |
NO2 | Nitrogen dioxide | 134.1 | 134.2 | -0.1 |
HNO3 | Nitric acid | 113.9 | 113.8 | 0.0 |
HNO3 | Nitric acid | 130.3 | 130.6 | -0.3 |
HNO3 | Nitric acid | 115.1 | 115.6 | -0.5 |
C2H5NO3 | Nitric acid, ethyl ester | 118.0 | 117.4 | 0.6 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 112.7 | -1.7 |
CH3ONO | Methyl nitrite | 114.8 | 116.2 | -1.4 |
CH3NO2 | Methane, nitro- | 125.3 | 125.9 | -0.6 |
FNO2 | Nitryl fluoride | 136.0 | 135.5 | 0.5 |
B2PLYP/6-31G(2df,p) for aONO
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0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | ClNO2 | Nitryl chloride | -3.0 |
Most positive difference | C2H5NO3 | Nitric acid, ethyl ester | 0.6 |