Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3NO2 | Methane, nitro- | 125.3 | 126.1 | -0.8 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 112.1 | -1.1 |
C2H5NO3 | Nitric acid, ethyl ester | 118.0 | 117.0 | 1.0 |
HNO3 | Nitric acid | 115.1 | 115.3 | -0.2 |
HNO3 | Nitric acid | 130.3 | 131.1 | -0.9 |
HNO3 | Nitric acid | 113.9 | 113.5 | 0.3 |
FNO2 | Nitryl fluoride | 136.0 | 136.7 | -0.7 |
NO2 | Nitrogen dioxide | 134.1 | 134.0 | 0.1 |
N2O4 | Dinitrogen tetroxide | 135.4 | 134.8 | 0.6 |
PBEPBEultrafine/cc-pVTZ for aONO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5NO3 | Nitric acid, ethyl ester | -1.1 |
Most positive difference | C2H5NO3 | Nitric acid, ethyl ester | 1.0 |