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 |
---|---|---|---|---|
HNO3 | Nitric acid | 102.2 | 102.3 | -0.2 |
NH2OH | hydroxylamine | 101.4 | 101.5 | -0.1 |
TPSSh/6-311G** for aHON
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.18 | -0.16 | -0.14 | -0.12 | -0.1 | -0.08 | -0.06 | -0.04 | -0.02 | 0 | 0.02 | 0.04 | 0.06 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNO3 | Nitric acid | -0.2 |
Most positive difference | NH2OH | hydroxylamine | -0.1 |