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 | 125.6 | -0.3 |
HNO3 | Nitric acid | 115.1 | 115.8 | -0.7 |
HNO3 | Nitric acid | 130.3 | 130.1 | 0.1 |
HNO3 | Nitric acid | 113.9 | 114.1 | -0.3 |
FNO2 | Nitryl fluoride | 136.0 | 135.7 | 0.3 |
NO2 | Nitrogen dioxide | 134.1 | 134.6 | -0.5 |
PBE1PBE/aug-cc-pVDZ for aONO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.7 | -0.6 | -0.5 | -0.4 | -0.3 | -0.2 | -9.99999999999999E-02 | 1.11022302462516E-16 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNO3 | Nitric acid | -0.7 |
Most positive difference | FNO2 | Nitryl fluoride | 0.3 |