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 | 126.9 | -1.6 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 113.1 | -2.1 |
C2H5NO3 | Nitric acid, ethyl ester | 118.0 | 116.2 | 1.8 |
HNO3 | Nitric acid | 115.1 | 114.4 | 0.7 |
HNO3 | Nitric acid | 130.3 | 131.5 | -1.3 |
HNO3 | Nitric acid | 113.9 | 114.1 | -0.2 |
FNO2 | Nitryl fluoride | 136.0 | 134.8 | 1.2 |
NO2 | Nitrogen dioxide | 134.1 | 133.3 | 0.8 |
N2O4 | Dinitrogen tetroxide | 135.4 | 135.8 | -0.4 |
B2PLYP=FULL/3-21G for aONO
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8 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5NO3 | Nitric acid, ethyl ester | -2.1 |
Most positive difference | C2H5NO3 | Nitric acid, ethyl ester | 1.8 |