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 | 117.6 | -2.8 |
N2O | Nitrous oxide | 180.0 | 180.0 | 0.0 |
N2O4 | Dinitrogen tetroxide | 112.3 | 113.2 | -0.9 |
N2O3 | Dinitrogen trioxide | 105.5 | 89.9 | 15.6 |
N2O3 | Dinitrogen trioxide | 112.7 | 97.4 | 15.3 |
N2O3 | Dinitrogen trioxide | 117.5 | 132.7 | -15.3 |
MP2/CEP-31G for aNNO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-20 | -15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | N2O3 | Dinitrogen trioxide | -15.3 |
Most positive difference | N2O3 | Dinitrogen trioxide | 15.6 |