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 | 118.7 | -0.1 |
CH3NH2 | methyl amine | 105.8 | 108.3 | -2.5 |
CHONH2 | formamide | 121.6 | 119.1 | 2.5 |
CHSNH2 | thioformamide | 121.7 | 119.1 | 2.6 |
N2H4 | Hydrazine | 106.0 | 108.3 | -2.3 |
NH3 | Ammonia | 106.7 | 108.9 | -2.3 |
LiNH2 | lithium amide | 106.9 | 105.4 | 1.5 |
NH2OH | hydroxylamine | 103.3 | 104.3 | -1.1 |
NH2 | Amino radical | 103.4 | 100.8 | 2.6 |
NH2SH | Thiohydroxylamine | 110.2 | 117.9 | -7.7 |
NH2SH | Thiohydroxylamine | 111.6 | 117.9 | -6.3 |
BH2NH2 | Boranamine | 114.2 | 113.6 | 0.6 |
NH2F | monofluoroamine | 106.3 | 104.1 | 2.1 |
PBEPBE/3-21G* for aHNH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-8 | -7 | -6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | NH2SH | Thiohydroxylamine | -7.7 |
Most positive difference | CHSNH2 | thioformamide | 2.6 |