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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 | 114.6 | 4.6 |
NH2CONH2 | Urea | 112.8 | 111.4 | 1.4 |
CH3CSNH2 | Ethanethioamide | 124.0 | 120.3 | 3.7 |
CH3CSNH2 | Ethanethioamide | 114.4 | 118.0 | -3.6 |
CH3NH2 | methyl amine | 111.0 | 108.9 | 2.1 |
CHSNH2 | thioformamide | 117.9 | 121.4 | -3.5 |
CHSNH2 | thioformamide | 120.4 | 119.4 | 1.0 |
HNCNH | diiminomethane | 118.6 | 116.3 | 2.3 |
CH2NH | Methanimine | 110.5 | 108.6 | 1.9 |
HNCS | Isothiocyanic acid | 131.7 | 128.8 | 2.9 |
MP4=FULL/6-311G** for aHNC
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-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 | CH3CSNH2 | Ethanethioamide | -3.6 |
Most positive difference | NH2CONH2 | Urea | 4.6 |