IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3CSNH2 | Ethanethioamide | 114.8 | 114.1 | 0.7 |
C2H5CN | ethyl cyanide | 178.8 | 179.2 | -0.4 |
C4H5N | Pyrrole | 107.7 | 107.6 | 0.1 |
C2H2N2O | Furazan | 108.9 | 108.9 | -0.0 |
CH(CN)3 | tricyanomethane | 177.0 | 178.8 | -1.8 |
C2H3NO | Nitrosoethylene | 117.1 | 117.1 | -0.0 |
B2PLYP=FULLultrafine/Def2TZVPP for aCCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 4 are in the 4 bin. Differences less than -2 are in the -2 bin.
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 | 0.7 |