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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 | 123.6 | -4.3 |
NH2CONH2 | Urea | 112.8 | 116.5 | -3.7 |
CH3CSNH2 | Ethanethioamide | 124.0 | 122.0 | 2.0 |
CH3CSNH2 | Ethanethioamide | 114.4 | 118.8 | -4.4 |
CH3NH2 | methyl amine | 111.0 | 110.8 | 0.2 |
CHONH2 | formamide | 118.5 | 121.7 | -3.2 |
CHONH2 | formamide | 120.0 | 119.2 | 0.8 |
C4H5N | Pyrrole | 125.1 | 125.1 | -0.0 |
CHSNH2 | thioformamide | 117.9 | 121.9 | -4.0 |
CHSNH2 | thioformamide | 120.4 | 119.1 | 1.3 |
HNCNH | diiminomethane | 118.6 | 125.5 | -6.8 |
CH2NH | Methanimine | 110.5 | 111.7 | -1.2 |
HNCS | Isothiocyanic acid | 131.7 | 145.6 | -13.9 |
PBEPBE/3-21G* for aHNC
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-14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCS | Isothiocyanic acid | -13.9 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 2.0 |