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 |
---|---|---|---|---|
C2H6N2O2 | Dimethylnitroamine | 114.8 | 116.8 | -2.0 |
N2O | Nitrous oxide | 180.0 | 180.0 | 0.0 |
N2O4 | Dinitrogen tetroxide | 112.3 | 112.6 | -0.3 |
N2O3 | Dinitrogen trioxide | 105.5 | 105.0 | 0.5 |
N2O3 | Dinitrogen trioxide | 112.7 | 110.5 | 2.2 |
N2O3 | Dinitrogen trioxide | 117.5 | 118.0 | -0.5 |
PBEPBE/cc-pVTZ for aNNO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H6N2O2 | Dimethylnitroamine | -2.0 |
Most positive difference | N2O3 | Dinitrogen trioxide | 2.2 |