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 | 113.3 | -0.3 |
CH3CH(NH2)COOH | Alanine | 110.1 | 107.6 | 2.5 |
CH3CSNH2 | Ethanethioamide | 114.8 | 114.0 | 0.8 |
CH3CH2NH2 | Ethylamine | 115.0 | 114.7 | 0.3 |
C2H5CN | ethyl cyanide | 178.8 | 179.4 | -0.6 |
C2H8N2 | Ethylenediamine | 110.2 | 114.6 | -4.4 |
CH3CHNOH | Acetaldoxime | 116.0 | 128.0 | -12.0 |
C3H2N2 | Malononitrile | 178.6 | 179.3 | -0.7 |
C4H5N | Pyrrole | 107.7 | 107.8 | -0.1 |
C5H11N | Piperidine | 110.5 | 113.1 | -2.6 |
C4H9N | Pyrrolidine | 104.6 | 104.6 | 0.0 |
C2H2N2O | Furazan | 108.9 | 110.6 | -1.7 |
C3H3NO | Oxazole | 109.1 | 108.7 | 0.4 |
C4H4N2 | Pyrazine | 122.2 | 121.5 | 0.6 |
CH(CN)3 | tricyanomethane | 177.0 | 179.3 | -2.3 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
CID/3-21G* for aCCN
Histogram of angle differences (in degrees) vs number of species
Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 bin.
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CHNOH | Acetaldoxime | -12.0 |
Most positive difference | CH3CH(NH2)COOH | Alanine | 2.5 |