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 | 125.0 | 0.3 |
C6H5NO2 | Nitrobenzene | 125.3 | 123.8 | 1.5 |
CH3CH(CH3)ONO | Isopropyl nitrite | 111.2 | 111.7 | -0.5 |
CH3NO3 | Methyl nitrate | 118.1 | 118.1 | -0.0 |
CH3NO3 | Methyl nitrate | 112.4 | 111.8 | 0.5 |
CH3NO3 | Methyl nitrate | 129.5 | 130.0 | -0.5 |
CH3ONO | Methyl nitrite | 114.8 | 116.9 | -2.1 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 113.5 | -2.5 |
C2H5NO3 | Nitric acid, ethyl ester | 118.0 | 117.9 | 0.1 |
C2H6N2O2 | Dimethylnitroamine | 130.4 | 124.3 | 6.1 |
HNO3 | Nitric acid | 115.1 | 115.6 | -0.5 |
HNO3 | Nitric acid | 130.3 | 130.4 | -0.2 |
HNO3 | Nitric acid | 113.9 | 114.0 | -0.1 |
HNO2 | Nitrous acid | 110.6 | 108.2 | 2.4 |
FNO3 | Fluorine nitrate | 117.1 | 117.2 | -0.1 |
FNO3 | Fluorine nitrate | 108.4 | 108.1 | 0.3 |
FNO3 | Fluorine nitrate | 134.5 | 134.8 | -0.3 |
FNO2 | Nitryl fluoride | 136.0 | 133.3 | 2.7 |
NO2 | Nitrogen dioxide | 134.1 | 134.4 | -0.3 |
N2O4 | Dinitrogen tetroxide | 135.4 | 134.7 | 0.7 |
N2O3 | Dinitrogen trioxide | 129.8 | 131.2 | -1.3 |
NO3 | Nitrogen trioxide | 120.0 | 114.8 | 5.2 |
ClNO2 | Nitryl chloride | 130.6 | 132.5 | -1.9 |
B3LYP/Def2TZVPP for aONO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5NO3 | Nitric acid, ethyl ester | -2.5 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 6.1 |