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 | 109.6 | 0.2 |
C5H11N | Piperidine | 109.8 | 112.1 | -2.3 |
HCONHCH3 | N-methylformamide | 121.4 | 121.1 | 0.3 |
C4H9N | Pyrrolidine | 105.2 | 104.9 | 0.3 |
NH2CN | cyanamide | 178.2 | 177.2 | 1.0 |
C2H6N2O2 | Dimethylnitroamine | 127.6 | 120.3 | 7.3 |
B2PLYP=FULLultrafine/6-31G* for aCNC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C5H11N | Piperidine | -2.3 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 7.3 |