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 | 117.8 | 0.8 |
CH3NH2 | methyl amine | 105.8 | 110.9 | -5.1 |
CHONH2 | formamide | 121.6 | 118.9 | 2.7 |
CHSNH2 | thioformamide | 121.7 | 118.4 | 3.3 |
N2H4 | Hydrazine | 106.0 | 112.2 | -6.2 |
NH3 | Ammonia | 106.7 | 113.3 | -6.6 |
LiNH2 | lithium amide | 106.9 | 107.5 | -0.6 |
NH2OH | hydroxylamine | 103.3 | 109.1 | -5.9 |
NH2 | Amino radical | 103.4 | 106.6 | -3.2 |
NH2SH | Thiohydroxylamine | 110.2 | 112.9 | -2.7 |
NH2SH | Thiohydroxylamine | 111.6 | 112.9 | -1.3 |
BH2NH2 | Boranamine | 114.2 | 114.2 | 0.0 |
NH2F | monofluoroamine | 106.3 | 109.2 | -3.0 |
QCISD/6-31G for aHNH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | NH3 | Ammonia | -6.6 |
Most positive difference | CHSNH2 | thioformamide | 3.3 |