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 | 110.9 | 3.9 |
C2H5CN | ethyl cyanide | 178.8 | 179.5 | -0.7 |
CH3CHNOH | Acetaldoxime | 116.0 | 127.8 | -11.8 |
C3H2N2 | Malononitrile | 178.6 | 179.5 | -0.9 |
C4H5N | Pyrrole | 107.7 | 107.5 | 0.2 |
C5H11N | Piperidine | 110.5 | 114.6 | -4.1 |
C2H2N2O | Furazan | 108.9 | 110.1 | -1.2 |
C3H3NO | Oxazole | 109.1 | 109.7 | -0.6 |
CH(CN)3 | tricyanomethane | 177.0 | 179.6 | -2.6 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
MP2=FULL/STO-3G for aCCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CHNOH | Acetaldoxime | -11.8 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 3.9 |