IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C3H7NO | dimethylformamide | 120.8 | 120.1 | 0.7 |
C3H7NO | dimethylformamide | 120.8 | 120.1 | 0.7 |
C3H7NO | dimethylformamide | 122.3 | 122.0 | 0.3 |
C3H7NO | dimethylformamide | 122.3 | 122.0 | 0.3 |
C3H7NO | dimethylformamide | 113.9 | 118.0 | -4.1 |
C3H7NO | dimethylformamide | 113.9 | 118.0 | -4.1 |
N(CH3)3 | Trimethylamine | 110.9 | 111.6 | -0.7 |
C4H5N | Pyrrole | 109.8 | 109.8 | 0.0 |
C4H5N | Pyrrole | 109.8 | 109.8 | 0.0 |
C5H5N | Pyridine | 116.7 | 117.1 | -0.4 |
C5H11N | Piperidine | 109.8 | 112.1 | -2.3 |
C5H11N | Piperidine | 109.8 | 112.0 | -2.2 |
HCONHCH3 | N-methylformamide | 121.4 | 125.3 | -3.9 |
HCONHCH3 | N-methylformamide | 121.4 | 121.4 | -0.0 |
C4H9N | Pyrrolidine | 105.2 | 104.9 | 0.3 |
CH3NHCH3 | Dimethylamine | 112.2 | 112.8 | -0.6 |
C2H5N | Aziridine | 60.3 | 60.6 | -0.3 |
C3H3NO | Oxazole | 103.9 | 103.8 | 0.1 |
C4H4N2 | Pyrazine | 115.7 | 115.8 | -0.1 |
NH2CN | cyanamide | 178.2 | 177.2 | 1.0 |
NH2CN | cyanamide | 178.2 | 180.0 | -1.8 |
NH2CN | cyanamide | 178.2 | 180.0 | -1.8 |
C2H6N2O2 | Dimethylnitroamine | 127.6 | 120.3 | 7.3 |
B3LYP/6-31G* for aCNC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 7 are in the 7 bin. Differences less than -5 are in the -5 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H7NO | dimethylformamide | -4.1 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 7.3 |