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 | 107.2 | -1.4 |
CHSNH2 | thioformamide | 121.7 | 119.5 | 2.2 |
N2H4 | Hydrazine | 106.0 | 109.1 | -3.1 |
NH3 | Ammonia | 106.7 | 107.3 | -0.7 |
LiNH2 | lithium amide | 106.9 | 104.1 | 2.8 |
NH2OH | hydroxylamine | 103.3 | 106.1 | -2.9 |
NH2 | Amino radical | 103.4 | 102.9 | 0.5 |
NH2SH | Thiohydroxylamine | 110.2 | 111.0 | -0.8 |
NH2SH | Thiohydroxylamine | 111.6 | 111.0 | 0.6 |
BH2NH2 | Boranamine | 114.2 | 113.5 | 0.7 |
SVWN/6-311+G(3df,2p) for aHNH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | N2H4 | Hydrazine | -3.1 |
Most positive difference | LiNH2 | lithium amide | 2.8 |