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 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 112.9 | -1.9 |
C2H5NO3 | Nitric acid, ethyl ester | 118.0 | 117.7 | 0.3 |
FNO2 | Nitryl fluoride | 136.0 | 134.5 | 1.5 |
NO2 | Nitrogen dioxide | 134.1 | 134.6 | -0.5 |
N2O4 | Dinitrogen tetroxide | 135.4 | 134.6 | 0.8 |
MP3/cc-pVDZ for aONO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5NO3 | Nitric acid, ethyl ester | -1.9 |
Most positive difference | FNO2 | Nitryl fluoride | 1.5 |