Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
NH2CONH2 | Urea | 118.6 | 114.3 | 4.4 |
C6H5NH2 | aniline | 113.9 | 111.0 | 2.9 |
CH3NH2 | methyl amine | 105.8 | 107.4 | -1.6 |
CHONH2 | formamide | 121.6 | 119.1 | 2.5 |
CHSNH2 | thioformamide | 121.7 | 118.8 | 2.9 |
N2H4 | Hydrazine | 106.0 | 108.8 | -2.8 |
NH2CN | cyanamide | 112.7 | 112.9 | -0.2 |
NH3 | Ammonia | 106.7 | 107.0 | -0.3 |
LiNH2 | lithium amide | 106.9 | 104.6 | 2.3 |
NH2OH | hydroxylamine | 103.3 | 106.7 | -3.4 |
NH2 | Amino radical | 103.4 | 103.8 | -0.4 |
NH2SH | Thiohydroxylamine | 110.2 | 109.5 | 0.7 |
NH2SH | Thiohydroxylamine | 111.6 | 109.5 | 2.1 |
BH2NH2 | Boranamine | 114.2 | 113.8 | 0.4 |
NH2F | monofluoroamine | 106.3 | 106.7 | -0.4 |
MP3=FULL/6-31+G** for aHNH
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-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | NH2OH | hydroxylamine | -3.4 |
Most positive difference | NH2CONH2 | Urea | 4.4 |