IV.D.4. (XII.A.2.) |
Compare Angles
Click on entry for experimental details.
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
H2NCH2COOH | Glycine | 113.0 | 114.9 | -1.9 |
CH3CH(NH2)COOH | Alanine | 110.1 | 108.4 | 1.7 |
CH3CONH2 | Acetamide | 115.1 | 116.0 | -0.9 |
CH3CH2NH2 | Ethylamine | 115.0 | 115.2 | -0.2 |
C2H8N2 | Ethylenediamine | 110.2 | 115.0 | -4.8 |
CH3CHNOH | Acetaldoxime | 116.0 | 119.6 | -3.6 |
C3H2N2 | Malononitrile | 178.6 | 178.9 | -0.3 |
C4H5N | Pyrrole | 107.7 | 107.8 | -0.1 |
C4H5N | Pyrrole | 107.7 | 107.8 | -0.1 |
C4H4N2 | Succinonitrile | 180.0 | 179.4 | 0.6 |
C5H5N | Pyridine | 124.0 | 123.7 | 0.3 |
C5H11N | Piperidine | 110.5 | 109.4 | 1.1 |
C5H11N | Piperidine | 110.5 | 113.2 | -2.7 |
C4H9N | Pyrrolidine | 104.6 | 102.4 | 2.2 |
C3H4N2 | 1H-Pyrazole | 112.0 | 112.0 | 0.0 |
C3H4N2 | 1H-Pyrazole | 106.4 | 106.2 | 0.2 |
C4H4N2 | Pyridazine | 123.7 | 124.0 | -0.3 |
C4H4N2 | 1,3-Diazine | 121.2 | 122.1 | -0.9 |
C4H4N2 | Pyrazine | 122.2 | 122.0 | 0.2 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
C4H5N | (E)-2-Butenenitrile | 180.0 | 179.1 | 0.9 |
C4H5NO | Isoxazole, 5-methyl- | 112.5 | 112.8 | -0.3 |
C4H5NO | 3-Methylisoxazole | 118.8 | 119.9 | -1.1 |
C4H5NO | 3-Methylisoxazole | 112.5 | 111.8 | 0.7 |
B1B95/CEP-31G for aCCN
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 | C2H8N2 | Ethylenediamine | -4.8 |
Most positive difference | C4H9N | Pyrrolidine | 2.2 |