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 | 114.8 | 3.8 |
CH3NH2 | methyl amine | 105.8 | 106.0 | -0.2 |
CHONH2 | formamide | 121.6 | 119.2 | 2.4 |
CHSNH2 | thioformamide | 121.7 | 119.1 | 2.6 |
N2H4 | Hydrazine | 106.0 | 107.8 | -1.8 |
NH3 | Ammonia | 106.7 | 105.8 | 0.9 |
LiNH2 | lithium amide | 106.9 | 105.1 | 1.8 |
NH2OH | hydroxylamine | 103.3 | 105.2 | -2.0 |
NH2 | Amino radical | 103.4 | 102.3 | 1.1 |
NH2SH | Thiohydroxylamine | 110.2 | 109.3 | 0.9 |
NH2SH | Thiohydroxylamine | 111.6 | 109.3 | 2.3 |
BH2NH2 | Boranamine | 114.2 | 113.4 | 0.8 |
M06-2X/6-31G(2df,p) for aHNH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-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 | -2.0 |
Most positive difference | NH2CONH2 | Urea | 3.8 |