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 | 107.8 | 10.8 |
CH3NH2 | methyl amine | 105.8 | 101.6 | 4.2 |
CHSNH2 | thioformamide | 121.7 | 117.0 | 4.7 |
N2H4 | Hydrazine | 106.0 | 99.1 | 6.9 |
NH2CN | cyanamide | 112.7 | 107.9 | 4.8 |
NH3 | Ammonia | 106.7 | 100.8 | 5.9 |
LiNH2 | lithium amide | 106.9 | 101.6 | 5.3 |
NH2OH | hydroxylamine | 103.3 | 99.7 | 3.6 |
NH2 | Amino radical | 103.4 | 96.9 | 6.5 |
NH2SH | Thiohydroxylamine | 110.2 | 100.5 | 9.7 |
NH2SH | Thiohydroxylamine | 111.6 | 100.5 | 11.1 |
BH2NH2 | Boranamine | 114.2 | 111.8 | 2.4 |
NH2F | monofluoroamine | 106.3 | 99.4 | 6.9 |
B3PW91/STO-3G for aHNH
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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 | BH2NH2 | Boranamine | 2.4 |
Most positive difference | NH2SH | Thiohydroxylamine | 11.1 |