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 | 107.4 | -1.6 |
CHONH2 | formamide | 121.6 | 119.3 | 2.3 |
CHSNH2 | thioformamide | 121.7 | 118.9 | 2.8 |
N2H4 | Hydrazine | 106.0 | 109.4 | -3.4 |
NH3 | Ammonia | 106.7 | 108.2 | -1.5 |
LiNH2 | lithium amide | 106.9 | 104.9 | 2.0 |
NH2OH | hydroxylamine | 103.3 | 106.3 | -3.1 |
NH2 | Amino radical | 103.4 | 103.7 | -0.3 |
NH2SH | Thiohydroxylamine | 110.2 | 109.8 | 0.4 |
NH2SH | Thiohydroxylamine | 111.6 | 109.8 | 1.8 |
BH2NH2 | Boranamine | 114.2 | 113.6 | 0.6 |
B2PLYP=FULL/6-31+G** for aHNH
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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 | N2H4 | Hydrazine | -3.4 |
Most positive difference | CHSNH2 | thioformamide | 2.8 |