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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
H2NCH2COOH Glycine 113.0 115.8 -2.8
CH3CH(NH2)COOH Alanine 110.1 108.5 1.6
CH3CONH2 Acetamide 115.1 115.4 -0.3
CH3CSNH2 Ethanethioamide 114.8 114.6 0.2
CH3CH2NH2 Ethylamine 115.0 116.4 -1.4
C2H5CN ethyl cyanide 178.8 179.1 -0.3
C2H8N2 Ethylenediamine 110.2 116.5 -6.3
C3H2N2 Malononitrile 178.6 178.8 -0.2
C4H5N Pyrrole 107.7 107.5 0.2
C4H9N Pyrrolidine 104.6 102.7 1.9
C3H4N2 1H-Pyrazole 112.0 112.3 -0.3
C3H4N2 1H-Pyrazole 106.4 106.0 0.4
C2H2N2O Furazan 108.9 109.6 -0.7
C3H3NO Oxazole 109.1 109.3 -0.2
C4H4N2 Pyrazine 122.2 122.2 -0.0
CH(CN)3 tricyanomethane 177.0 179.0 -2.0
C2N2 Cyanogen 180.0 180.0 0.0
C2H3NO Nitrosoethylene 117.1 117.3 -0.2

BLYP/6-311G* for aCCN

Histogram of angle differences (in degrees) vs number of species


Differences greater than 5 are in the 5 bin. Differences less than -7 are in the -7 bin.

histogram chart 10
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-7 -6 -5 -4 -3 -2 -1 0 1 2 3 4 5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H8N2 Ethylenediamine -6.3
Most positive difference C4H9N Pyrrolidine 1.9