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 |
---|---|---|---|---|
C6H5NH2 | aniline | 113.9 | 113.7 | 0.2 |
CH3NH2 | methyl amine | 105.8 | 110.0 | -4.2 |
CHONH2 | formamide | 121.6 | 119.0 | 2.6 |
CHSNH2 | thioformamide | 121.7 | 118.8 | 2.9 |
N2H4 | Hydrazine | 106.0 | 110.8 | -4.8 |
NH3 | Ammonia | 106.7 | 111.4 | -4.7 |
LiNH2 | lithium amide | 106.9 | 106.0 | 0.9 |
NH2OH | hydroxylamine | 103.3 | 106.5 | -3.3 |
NH2 | Amino radical | 103.4 | 102.8 | 0.6 |
NH2SH | Thiohydroxylamine | 110.2 | 112.1 | -1.9 |
NH2SH | Thiohydroxylamine | 111.6 | 112.1 | -0.5 |
BH2NH2 | Boranamine | 114.2 | 113.9 | 0.3 |
NH2F | monofluoroamine | 106.3 | 106.6 | -0.3 |
HSEh1PBE/3-21G for aHNH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | N2H4 | Hydrazine | -4.8 |
Most positive difference | CHSNH2 | thioformamide | 2.9 |