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 |
---|---|---|---|---|
CH3NH2 | methyl amine | 105.8 | 110.7 | -4.9 |
CHSNH2 | thioformamide | 121.7 | 118.7 | 3.0 |
N2H4 | Hydrazine | 106.0 | 111.6 | -5.6 |
NH3 | Ammonia | 106.7 | 112.6 | -6.0 |
LiNH2 | lithium amide | 106.9 | 106.3 | 0.6 |
NH2OH | hydroxylamine | 103.3 | 107.3 | -4.0 |
NH2 | Amino radical | 103.4 | 103.4 | -0.0 |
NH2SH | Thiohydroxylamine | 110.2 | 113.9 | -3.7 |
NH2SH | Thiohydroxylamine | 111.6 | 113.9 | -2.3 |
BH2NH2 | Boranamine | 114.2 | 114.2 | 0.0 |
wB97X-D/3-21G for aHNH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | NH3 | Ammonia | -6.0 |
Most positive difference | CHSNH2 | thioformamide | 3.0 |