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 | 113.0 | -0.0 |
CH3CSNH2 | Ethanethioamide | 114.8 | 114.8 | 0.0 |
CH3CH2NH2 | Ethylamine | 115.0 | 114.8 | 0.2 |
C2H8N2 | Ethylenediamine | 110.2 | 114.8 | -4.6 |
CH3CHNOH | Acetaldoxime | 116.0 | 119.5 | -3.5 |
CH3CHNOH | Acetaldoxime | 116.0 | 127.8 | -11.8 |
C3H2N2 | Malononitrile | 178.6 | 179.3 | -0.7 |
C4H5N | Pyrrole | 107.7 | 107.7 | -0.0 |
C2H2N2O | Furazan | 108.9 | 111.9 | -3.0 |
C3H3NO | Oxazole | 109.1 | 109.5 | -0.4 |
C4H4N2 | Pyrazine | 122.2 | 122.1 | 0.1 |
CH(CN)3 | tricyanomethane | 177.0 | 179.3 | -2.3 |
C2N2 | Cyanogen | 180.0 | 180.0 | 0.0 |
MP4/3-21G 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 | -11.8 |
Most positive difference | CH3CH2NH2 | Ethylamine | 0.2 |