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 |
---|---|---|---|---|
CH3NH2 | methyl amine | 105.8 | 109.4 | -3.6 |
CHONH2 | formamide | 121.6 | 119.0 | 2.6 |
CHSNH2 | thioformamide | 121.7 | 118.8 | 2.9 |
N2H4 | Hydrazine | 106.0 | 109.6 | -3.6 |
NH3 | Ammonia | 106.7 | 110.5 | -3.8 |
LiNH2 | lithium amide | 106.9 | 106.2 | 0.7 |
NH2OH | hydroxylamine | 103.3 | 106.5 | -3.3 |
NH2 | Amino radical | 103.4 | 103.3 | 0.1 |
NH2SH | Thiohydroxylamine | 110.2 | 110.9 | -0.7 |
NH2SH | Thiohydroxylamine | 111.6 | 110.9 | 0.7 |
BH2NH2 | Boranamine | 114.2 | 113.9 | 0.3 |
B2PLYP/3-21G for aHNH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | NH3 | Ammonia | -3.8 |
Most positive difference | CHSNH2 | thioformamide | 2.9 |