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 | 117.5 | -2.7 |
N2O | Nitrous oxide | 180.0 | 180.0 | 0.0 |
N2O4 | Dinitrogen tetroxide | 112.3 | 113.4 | -1.1 |
N2O3 | Dinitrogen trioxide | 105.5 | 109.3 | -3.8 |
N2O3 | Dinitrogen trioxide | 112.7 | 116.9 | -4.2 |
N2O3 | Dinitrogen trioxide | 117.5 | 112.3 | 5.2 |
HF/aug-cc-pVDZ for aNNO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | N2O3 | Dinitrogen trioxide | -4.2 |
Most positive difference | N2O3 | Dinitrogen trioxide | 5.2 |