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 | 112.5 | 6.1 |
CH3NH2 | methyl amine | 105.8 | 104.0 | 1.8 |
CHONH2 | formamide | 121.6 | 119.3 | 2.3 |
CHSNH2 | thioformamide | 121.7 | 119.3 | 2.4 |
N2H4 | Hydrazine | 106.0 | 104.8 | 1.2 |
NH3 | Ammonia | 106.7 | 103.2 | 3.5 |
LiNH2 | lithium amide | 106.9 | 103.6 | 3.3 |
NH2OH | hydroxylamine | 103.3 | 102.8 | 0.5 |
NH2 | Amino radical | 103.4 | 99.9 | 3.5 |
NH2SH | Thiohydroxylamine | 110.2 | 105.9 | 4.3 |
NH2SH | Thiohydroxylamine | 111.6 | 105.9 | 5.7 |
BH2NH2 | Boranamine | 114.2 | 113.1 | 1.1 |
PBEPBEultrafine/cc-pVDZ for aHNH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | NH2OH | hydroxylamine | 0.5 |
Most positive difference | NH2CONH2 | Urea | 6.1 |