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 |
---|---|---|---|---|
CH3CH(NH2)COOH | Alanine | 110.1 | 108.8 | 1.3 |
C2H5CN | ethyl cyanide | 178.8 | 179.1 | -0.3 |
C4H5N | Pyrrole | 107.7 | 107.9 | -0.2 |
C5H11N | Piperidine | 110.5 | 109.5 | 1.0 |
C4H9N | Pyrrolidine | 104.6 | 102.6 | 2.0 |
C2H2N2O | Furazan | 108.9 | 109.1 | -0.2 |
C4H4N2 | 1,3-Diazine | 121.2 | 121.8 | -0.6 |
CH(CN)3 | tricyanomethane | 177.0 | 178.9 | -1.9 |
C2H3NO | Nitrosoethylene | 117.1 | 117.0 | 0.1 |
B2PLYP=FULLultrafine/6-31G* for aCCN
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH(CN)3 | tricyanomethane | -1.9 |
Most positive difference | C4H9N | Pyrrolidine | 2.0 |