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 |
---|---|---|---|---|
C3H7NO | dimethylformamide | 120.8 | 119.0 | 1.8 |
C3H7NO | dimethylformamide | 122.3 | 122.2 | 0.1 |
C3H7NO | dimethylformamide | 113.9 | 118.8 | -4.9 |
HCONHCH3 | N-methylformamide | 121.4 | 120.1 | 1.3 |
C3H3NO | Oxazole | 103.9 | 103.8 | 0.1 |
NH2CN | cyanamide | 178.2 | 177.6 | 0.6 |
C2H6N2O2 | Dimethylnitroamine | 127.6 | 120.9 | 6.7 |
LSDA/6-31G* for aCNC
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-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H7NO | dimethylformamide | -4.9 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 6.7 |