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 | 110.6 | 0.3 |
C4H5N | Pyrrole | 109.8 | 109.7 | 0.1 |
HCONHCH3 | N-methylformamide | 121.4 | 124.3 | -2.9 |
HCONHCH3 | N-methylformamide | 121.4 | 121.2 | 0.2 |
CH3NHCH3 | Dimethylamine | 112.2 | 112.2 | -0.0 |
C3H3NO | Oxazole | 103.9 | 103.5 | 0.4 |
NH2CN | cyanamide | 178.2 | 177.1 | 1.1 |
NH2CN | cyanamide | 178.2 | 180.0 | -1.8 |
QCISD/cc-pVTZ for aCNC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 3 are in the 3 bin. Differences less than -3 are in the -3 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCONHCH3 | N-methylformamide | -2.9 |
Most positive difference | NH2CN | cyanamide | 1.1 |