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 | 119.1 | -0.5 |
CH3NH2 | methyl amine | 105.8 | 113.4 | -7.6 |
CHONH2 | formamide | 121.6 | 119.1 | 2.5 |
CHSNH2 | thioformamide | 121.7 | 118.5 | 3.2 |
N2H4 | Hydrazine | 106.0 | 115.9 | -9.9 |
NH3 | Ammonia | 106.7 | 117.2 | -10.6 |
LiNH2 | lithium amide | 106.9 | 107.4 | -0.5 |
NH2OH | hydroxylamine | 103.3 | 110.3 | -7.1 |
NH2 | Amino radical | 103.4 | 106.2 | -2.8 |
NH2SH | Thiohydroxylamine | 110.2 | 117.3 | -7.1 |
NH2SH | Thiohydroxylamine | 111.6 | 117.3 | -5.7 |
BH2NH2 | Boranamine | 114.2 | 114.3 | -0.1 |
M06-2X/6-31G for aHNH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | NH3 | Ammonia | -10.6 |
Most positive difference | CHSNH2 | thioformamide | 3.2 |