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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 |
---|---|---|---|---|
NH2CONH2 | Urea | 118.6 | 113.9 | 4.7 |
C6H5NH2 | aniline | 113.9 | 111.3 | 2.6 |
CH3NH2 | methyl amine | 105.8 | 106.3 | -0.5 |
CHONH2 | formamide | 121.6 | 119.3 | 2.3 |
N2H4 | Hydrazine | 106.0 | 107.7 | -1.7 |
NH3 | Ammonia | 106.7 | 106.8 | -0.1 |
NH2OH | hydroxylamine | 103.3 | 105.5 | -2.3 |
NH2 | Amino radical | 103.4 | 102.6 | 0.8 |
B1B95/CEP-31G* for aHNH
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-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | NH2OH | hydroxylamine | -2.3 |
Most positive difference | NH2CONH2 | Urea | 4.7 |