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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 | 113.0 | -7.2 |
CHONH2 | formamide | 121.6 | 118.9 | 2.7 |
CHSNH2 | thioformamide | 121.7 | 118.5 | 3.2 |
N2H4 | Hydrazine | 106.0 | 115.5 | -9.5 |
NH2CN | cyanamide | 112.7 | 118.6 | -5.8 |
NH3 | Ammonia | 106.7 | 117.0 | -10.4 |
LiNH2 | lithium amide | 106.9 | 107.0 | -0.1 |
NH2OH | hydroxylamine | 103.3 | 109.5 | -6.3 |
NH2 | Amino radical | 103.4 | 105.3 | -1.9 |
NH2SH | Thiohydroxylamine | 110.2 | 116.0 | -5.8 |
NH2SH | Thiohydroxylamine | 111.6 | 116.0 | -4.4 |
BH2NH2 | Boranamine | 114.2 | 114.1 | 0.1 |
NH2F | monofluoroamine | 106.3 | 109.3 | -3.0 |
B3PW91/6-31G for aHNH
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-12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | NH3 | Ammonia | -10.4 |
Most positive difference | CHSNH2 | thioformamide | 3.2 |