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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 |
---|---|---|---|---|
C4H5N | Pyrrole | 109.8 | 109.8 | -0.0 |
C5H5N | Pyridine | 116.7 | 117.2 | -0.5 |
C5H11N | Piperidine | 109.8 | 112.5 | -2.7 |
HCONHCH3 | N-methylformamide | 121.4 | 121.9 | -0.5 |
C4H9N | Pyrrolidine | 105.2 | 105.2 | 0.0 |
CH3NHCH3 | Dimethylamine | 112.2 | 113.3 | -1.1 |
C3H3NO | Oxazole | 103.9 | 104.2 | -0.3 |
C4H4N2 | Pyrazine | 115.7 | 115.9 | -0.3 |
NH2CN | cyanamide | 178.2 | 177.3 | 0.9 |
B3LYPultrafine/6-31+G** for aCNC
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-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C5H11N | Piperidine | -2.7 |
Most positive difference | NH2CN | cyanamide | 0.9 |