IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
C4H4N2O2 | Uracil | 126.7 | 127.4 | -0.7 |
C3H7NO | dimethylformamide | 120.8 | 120.9 | -0.1 |
C3H7NO | dimethylformamide | 120.8 | 119.1 | 1.7 |
C3H7NO | dimethylformamide | 120.8 | 120.5 | 0.3 |
C3H7NO | dimethylformamide | 122.3 | 121.9 | 0.4 |
C3H7NO | dimethylformamide | 122.3 | 120.8 | 1.5 |
C3H7NO | dimethylformamide | 122.3 | 120.1 | 2.2 |
C3H7NO | dimethylformamide | 113.9 | 117.2 | -3.3 |
C3H7NO | dimethylformamide | 113.9 | 118.4 | -4.5 |
C3H7NO | dimethylformamide | 113.9 | 119.4 | -5.5 |
N(CH3)3 | Trimethylamine | 110.9 | 111.3 | -0.4 |
C4H5N | Pyrrole | 109.8 | 109.9 | -0.1 |
C5H5N | Pyridine | 116.7 | 116.9 | -0.2 |
C5H11N | Piperidine | 109.8 | 112.4 | -2.6 |
C5H11N | Piperidine | 109.8 | 111.9 | -2.1 |
HCONHCH3 | N-methylformamide | 121.4 | 124.9 | -3.5 |
HCONHCH3 | N-methylformamide | 121.4 | 121.7 | -0.3 |
C4H9N | Pyrrolidine | 105.2 | 104.6 | 0.6 |
CH3NHCH3 | Dimethylamine | 112.2 | 113.1 | -0.9 |
C2H5N | Aziridine | 60.3 | 60.9 | -0.6 |
C3H3NO | Oxazole | 103.9 | 104.0 | -0.1 |
C4H4N2 | Pyrazine | 115.7 | 116.4 | -0.7 |
NH2CN | cyanamide | 178.2 | 177.1 | 1.1 |
NH2CN | cyanamide | 178.2 | 180.0 | -1.8 |
C2H6N2O2 | Dimethylnitroamine | 127.6 | 119.2 | 8.4 |
wB97X-D/aug-cc-pVTZ for aCNC
Histogram of angle differences (in degrees) vs number of species
Differences greater than 18 are in the 18 bin. Differences less than -6 are in the -6 bin.
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H7NO | dimethylformamide | -5.5 |
Most positive difference | C2H6N2O2 | Dimethylnitroamine | 8.4 |