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 | 126.0 | -0.7 |
C6H5NO2 | Nitrobenzene | 125.3 | 125.6 | -0.3 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 112.0 | -1.0 |
C2H5NO3 | Nitric acid, ethyl ester | 118.0 | 118.0 | 0.0 |
HNO3 | Nitric acid | 115.1 | 114.6 | 0.5 |
HNO3 | Nitric acid | 130.3 | 131.0 | -0.7 |
HNO3 | Nitric acid | 113.9 | 114.4 | -0.6 |
FNO2 | Nitryl fluoride | 136.0 | 131.8 | 4.2 |
NO2 | Nitrogen dioxide | 134.1 | 128.9 | 5.2 |
N2O4 | Dinitrogen tetroxide | 135.4 | 132.7 | 2.7 |
N2O3 | Dinitrogen trioxide | 129.8 | 130.8 | -1.0 |
mPW1PW91/STO-3G for aONO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5NO3 | Nitric acid, ethyl ester | -1.0 |
Most positive difference | NO2 | Nitrogen dioxide | 5.2 |