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 | 106.6 | 12.0 |
CH3NH2 | methyl amine | 105.8 | 100.3 | 5.5 |
CHSNH2 | thioformamide | 121.7 | 116.8 | 4.9 |
N2H4 | Hydrazine | 106.0 | 97.7 | 8.3 |
NH2CN | cyanamide | 112.7 | 106.6 | 6.1 |
NH3 | Ammonia | 106.7 | 99.2 | 7.5 |
LiNH2 | lithium amide | 106.9 | 101.1 | 5.8 |
NH2OH | hydroxylamine | 103.3 | 98.0 | 5.2 |
NH2 | Amino radical | 103.4 | 95.9 | 7.5 |
NH2SH | Thiohydroxylamine | 110.2 | 98.7 | 11.5 |
NH2SH | Thiohydroxylamine | 111.6 | 98.7 | 12.9 |
BH2NH2 | Boranamine | 114.2 | 111.5 | 2.7 |
NH2F | monofluoroamine | 106.3 | 97.7 | 8.6 |
PBEPBE/STO-3G for aHNH
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | 22 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | BH2NH2 | Boranamine | 2.7 |
Most positive difference | NH2SH | Thiohydroxylamine | 12.9 |