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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
NH2CONH2 | Urea | 119.2 | 124.2 | -5.0 |
NH2CONH2 | Urea | 112.8 | 116.4 | -3.6 |
C6H5NH2 | aniline | 114.9 | 120.9 | -5.9 |
CH3NH2 | methyl amine | 111.0 | 116.9 | -5.9 |
CH3CH2NH2 | Ethylamine | 111.1 | 116.2 | -5.1 |
CHONH2 | formamide | 118.5 | 121.5 | -3.0 |
CHONH2 | formamide | 120.0 | 119.1 | 0.9 |
HNCO | Isocyanic acid | 123.9 | 168.7 | -44.8 |
C4H5N | Pyrrole | 125.1 | 125.1 | 0.0 |
CH3NHCH3 | Dimethylamine | 108.9 | 114.0 | -5.1 |
C2H5N | Aziridine | 109.3 | 112.6 | -3.3 |
CH2NH | Methanimine | 110.5 | 113.2 | -2.7 |
HNC | hydrogen isocyanide | 180.0 | 180.0 | 0.0 |
B1B95/CEP-31G for aHNC
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-45 | -40 | -35 | -30 | -25 | -20 | -15 | -10 | -5 | 0 | 5 | 10 | 15 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCO | Isocyanic acid | -44.8 |
Most positive difference | CHONH2 | formamide | 0.9 |