IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C2H5CN | ethyl cyanide | 178.8 | 178.7 | 0.1 |
C2H2N2O | Furazan | 108.9 | 108.9 | 0.0 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
MP2=FULL/aug-cc-pVQZ for aCCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 0.11 are in the 0.11 bin. Differences less than -0.01 are in the -0.01 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.01 | 0 | 0.01 | 0.02 | 0.03 | 0.04 | 0.05 | 0.06 | 0.07 | 0.08 | 0.09 | 0.1 | 0.11 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2N2O | Furazan | 0.0 |
Most positive difference | C2H5CN | ethyl cyanide | 0.1 |