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 | 105.5 | 4.6 |
CH3CSNH2 | Ethanethioamide | 114.8 | 114.2 | 0.6 |
C2H5CN | ethyl cyanide | 178.8 | 179.2 | -0.4 |
C2H8N2 | Ethylenediamine | 110.2 | 115.5 | -5.3 |
C3H2N2 | Malononitrile | 178.6 | 179.7 | -1.1 |
C4H5N | Pyrrole | 107.7 | 107.5 | 0.2 |
C2H2N2O | Furazan | 108.9 | 111.5 | -2.6 |
C3H3NO | Oxazole | 109.1 | 109.1 | 0.0 |
CH(CN)3 | tricyanomethane | 177.0 | 179.7 | -2.7 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
C2H3NO | Nitrosoethylene | 117.1 | 117.4 | -0.3 |
PBEPBE/3-21G* for aCCN
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H8N2 | Ethylenediamine | -5.3 |
Most positive difference | CH3CH(NH2)COOH | Alanine | 4.6 |