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 | 116.2 | 2.4 |
CHONH2 | formamide | 121.6 | 119.6 | 2.0 |
NH2CN | cyanamide | 112.7 | 115.9 | -3.1 |
NH3 | Ammonia | 106.7 | 108.7 | -2.0 |
NH2OH | hydroxylamine | 103.3 | 106.4 | -3.2 |
NH2 | Amino radical | 103.4 | 103.1 | 0.3 |
NH2F | monofluoroamine | 106.3 | 105.7 | 0.5 |
LSDA/6-31+G** 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 | NH2OH | hydroxylamine | -3.2 |
Most positive difference | NH2CONH2 | Urea | 2.4 |