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 | 178.8 | 0.0 |
C4H5N | Pyrrole | 107.7 | 107.8 | -0.1 |
C2H2N2O | Furazan | 108.9 | 108.8 | 0.1 |
CH(CN)3 | tricyanomethane | 177.0 | 178.8 | -1.8 |
CCSD(T)=FULL/Def2TZVPP for aCCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 0.600000000000001 are in the 0.600000000000001 bin. Differences less than -1.8 are in the -1.8 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.600000000000001 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH(CN)3 | tricyanomethane | -1.8 |
Most positive difference | C2H2N2O | Furazan | 0.1 |