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 |
---|---|---|---|---|
NH2CONH2 | Urea | 118.6 | 112.0 | 6.6 |
CH3NH2 | methyl amine | 105.8 | 104.3 | 1.5 |
CHSNH2 | thioformamide | 121.7 | 119.3 | 2.4 |
N2H4 | Hydrazine | 106.0 | 105.3 | 0.7 |
NH3 | Ammonia | 106.7 | 104.1 | 2.6 |
LiNH2 | lithium amide | 106.9 | 103.6 | 3.3 |
NH2OH | hydroxylamine | 103.3 | 103.8 | -0.5 |
NH2 | Amino radical | 103.4 | 101.1 | 2.3 |
NH2SH | Thiohydroxylamine | 110.2 | 106.4 | 3.8 |
NH2SH | Thiohydroxylamine | 111.6 | 106.4 | 5.2 |
BH2NH2 | Boranamine | 114.2 | 113.7 | 0.5 |
MP3=FULL/cc-pVDZ for aHNH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | NH2OH | hydroxylamine | -0.5 |
Most positive difference | NH2CONH2 | Urea | 6.6 |