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 | 126.3 | -1.0 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 112.1 | -1.1 |
C2H5NO3 | Nitric acid, ethyl ester | 118.0 | 117.3 | 0.7 |
FNO2 | Nitryl fluoride | 136.0 | 137.0 | -1.0 |
NO2 | Nitrogen dioxide | 134.1 | 133.5 | 0.6 |
N2O3 | Dinitrogen trioxide | 129.8 | 132.2 | -2.3 |
MP4/6-311G** for aONO
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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 | N2O3 | Dinitrogen trioxide | -2.3 |
Most positive difference | C2H5NO3 | Nitric acid, ethyl ester | 0.7 |