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 | 115.3 | -2.3 |
CH3CH(NH2)COOH | Alanine | 110.1 | 76.7 | 33.4 |
CH3CONH2 | Acetamide | 115.1 | 114.6 | 0.5 |
CH3CSNH2 | Ethanethioamide | 114.8 | 114.6 | 0.2 |
CH3CH2NH2 | Ethylamine | 115.0 | 116.1 | -1.1 |
C2H5CN | ethyl cyanide | 178.8 | 179.2 | -0.5 |
C2H8N2 | Ethylenediamine | 110.2 | 116.3 | -6.1 |
CH3CHNOH | Acetaldoxime | 116.0 | 119.7 | -3.7 |
CH3CHNOH | Acetaldoxime | 116.0 | 128.4 | -12.4 |
C3H2N2 | Malononitrile | 178.6 | 178.7 | -0.1 |
C4H5N | Pyrrole | 107.7 | 107.5 | 0.2 |
C4H5N | Pyrrole | 107.7 | 107.5 | 0.2 |
C4H4N2 | Succinonitrile | 180.0 | 178.9 | 1.1 |
C5H5N | Pyridine | 124.0 | 124.0 | -0.0 |
C5H11N | Piperidine | 110.5 | 109.5 | 1.0 |
C5H11N | Piperidine | 110.5 | 114.4 | -3.9 |
C4H9N | Pyrrolidine | 104.6 | 102.7 | 1.9 |
C3H4N2 | 1H-Pyrazole | 112.0 | 112.2 | -0.2 |
C3H4N2 | 1H-Pyrazole | 106.4 | 106.0 | 0.4 |
C2H2N2O | Furazan | 108.9 | 109.0 | -0.1 |
C3H3NO | Oxazole | 109.1 | 109.3 | -0.2 |
C4H4N2 | Pyridazine | 123.7 | 124.2 | -0.5 |
C4H4N2 | 1,3-Diazine | 121.2 | 122.6 | -1.4 |
C4H4N2 | Pyrazine | 122.2 | 122.3 | -0.2 |
CH(CN)3 | tricyanomethane | 177.0 | 178.8 | -1.8 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
C4H5N | (E)-2-Butenenitrile | 180.0 | 178.8 | 1.2 |
C4H5NO | Isoxazole, 5-methyl- | 112.5 | 112.5 | 0.0 |
C4H5NO | 3-Methylisoxazole | 118.8 | 119.8 | -1.0 |
C4H5NO | 3-Methylisoxazole | 112.5 | 111.4 | 1.1 |
C2H3NO | Nitrosoethylene | 117.1 | 117.0 | 0.1 |
PBEPBE/6-31G(2df,p) for aCCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 45 are in the 45 bin. Differences less than -15 are in the -15 bin.
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CHNOH | Acetaldoxime | -12.4 |
Most positive difference | CH3CH(NH2)COOH | Alanine | 33.4 |