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 |
---|---|---|---|---|
CH3NH2 | methyl amine | 105.8 | 105.9 | -0.1 |
CHSNH2 | thioformamide | 121.7 | 119.1 | 2.6 |
N2H4 | Hydrazine | 106.0 | 107.0 | -1.0 |
NH3 | Ammonia | 106.7 | 106.0 | 0.6 |
LiNH2 | lithium amide | 106.9 | 104.9 | 2.0 |
NH2OH | hydroxylamine | 103.3 | 105.0 | -1.8 |
NH2 | Amino radical | 103.4 | 102.3 | 1.1 |
NH2SH | Thiohydroxylamine | 110.2 | 108.7 | 1.5 |
NH2SH | Thiohydroxylamine | 111.6 | 108.7 | 2.9 |
BH2NH2 | Boranamine | 114.2 | 113.7 | 0.5 |
B2PLYP=FULLultrafine/6-31G** for aHNH
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-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | NH2OH | hydroxylamine | -1.8 |
Most positive difference | NH2SH | Thiohydroxylamine | 2.9 |