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 | 115.3 | 3.4 |
CH3NH2 | methyl amine | 105.8 | 107.0 | -1.2 |
CHONH2 | formamide | 121.6 | 119.4 | 2.2 |
N2H4 | Hydrazine | 106.0 | 108.8 | -2.8 |
NH2CN | cyanamide | 112.7 | 114.9 | -2.2 |
NH3 | Ammonia | 106.7 | 107.2 | -0.5 |
NH2OH | hydroxylamine | 103.3 | 105.7 | -2.5 |
NH2 | Amino radical | 103.4 | 102.8 | 0.6 |
NH2F | monofluoroamine | 106.3 | 105.4 | 0.9 |
LSDA/6-311G* for aHNH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | N2H4 | Hydrazine | -2.8 |
Most positive difference | NH2CONH2 | Urea | 3.4 |