IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH3CONH2 | Acetamide | 115.1 | 114.5 | 0.6 |
CH3CSNH2 | Ethanethioamide | 114.8 | 114.1 | 0.7 |
CH3CH2NH2 | Ethylamine | 115.0 | 115.5 | -0.5 |
C2H5CN | ethyl cyanide | 178.8 | 179.3 | -0.5 |
CH3CHNOH | Acetaldoxime | 116.0 | 120.1 | -4.1 |
C4H5N | Pyrrole | 107.7 | 107.8 | -0.1 |
C2H2N2O | Furazan | 108.9 | 108.5 | 0.4 |
C3H3NO | Oxazole | 109.1 | 109.1 | -0.0 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
CCSD=FULL/aug-cc-pVTZ for aCCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 1.5 are in the 1.5 bin. Differences less than -4.5 are in the -4.5 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CHNOH | Acetaldoxime | -4.1 |
Most positive difference | CH3CSNH2 | Ethanethioamide | 0.7 |