IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
N(CH3)3 | Trimethylamine | 110.9 | 110.7 | 0.2 |
C4H5N | Pyrrole | 109.8 | 109.8 | 0.0 |
HCONHCH3 | N-methylformamide | 121.4 | 124.4 | -3.0 |
HCONHCH3 | N-methylformamide | 121.4 | 121.3 | 0.1 |
CH3NHCH3 | Dimethylamine | 112.2 | 112.3 | -0.1 |
C3H3NO | Oxazole | 103.9 | 103.8 | 0.1 |
NH2CN | cyanamide | 178.2 | 180.0 | -1.8 |
CCSD=FULL/aug-cc-pVTZ for aCNC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 2.5 are in the 2.5 bin. Differences less than -3.5 are in the -3.5 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCONHCH3 | N-methylformamide | -3.0 |
Most positive difference | N(CH3)3 | Trimethylamine | 0.2 |