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 | 114.7 | 0.1 |
C2H5CN | ethyl cyanide | 178.8 | 178.9 | -0.1 |
C4H5N | Pyrrole | 107.7 | 107.5 | 0.2 |
C2H2N2O | Furazan | 108.9 | 109.2 | -0.3 |
CH(CN)3 | tricyanomethane | 177.0 | 179.1 | -2.1 |
C2H3NO | Nitrosoethylene | 117.1 | 116.9 | 0.2 |
B97D3/6-31G** for aCCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 0.200000000000001 are in the 0.200000000000001 bin. Differences less than -2.2 are in the -2.2 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2.2 | -2 | -1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 4.44089209850063E-16 | 0.200000000000001 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH(CN)3 | tricyanomethane | -2.1 |
Most positive difference | C4H5N | Pyrrole | 0.2 |