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 | 114.3 | 0.5 |
C2H5CN | ethyl cyanide | 178.8 | 179.1 | -0.3 |
CH3CHNOH | Acetaldoxime | 116.0 | 128.3 | -12.3 |
C4H5N | Pyrrole | 107.7 | 107.6 | 0.1 |
C2H2N2O | Furazan | 108.9 | 109.0 | -0.1 |
C3H3NO | Oxazole | 109.1 | 109.1 | 0.0 |
CH(CN)3 | tricyanomethane | 177.0 | 178.8 | -1.8 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
C2H3NO | Nitrosoethylene | 117.1 | 116.8 | 0.3 |
B2PLYP=FULL/aug-cc-pVDZ for aCCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CHNOH | Acetaldoxime | -12.3 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 0.5 |