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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 | 122.6 | 122.2 | 0.5 |
CH3CONH2 | Acetamide | 122.0 | 121.5 | 0.5 |
CHONH2 | formamide | 124.7 | 124.5 | 0.2 |
HNCO | Isocyanic acid | 172.6 | 177.7 | -5.1 |
B1B95/CEP-31G for aNCO
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-5.5 | -5 | -4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HNCO | Isocyanic acid | -5.1 |
Most positive difference | CH3CONH2 | Acetamide | 0.5 |