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 |
---|---|---|---|---|
CH3CSNH2 | Ethanethioamide | 114.8 | 114.0 | 0.8 |
C2H5CN | ethyl cyanide | 178.8 | 179.0 | -0.2 |
C4H5N | Pyrrole | 107.7 | 107.8 | -0.1 |
C2H2N2O | Furazan | 108.9 | 108.6 | 0.3 |
C3H3NO | Oxazole | 109.1 | 109.0 | 0.1 |
CH(CN)3 | tricyanomethane | 177.0 | 178.8 | -1.8 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
CCSD=FULL/aug-cc-pVDZ 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 | -1.8 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 0.8 |