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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 113.0 114.9 -1.9
CH3CH(NH2)COOH Alanine 110.1 108.8 1.3
CH3CONH2 Acetamide 115.1 114.2 0.9
CH3CSNH2 Ethanethioamide 114.8 113.7 1.1
CH3CH2NH2 Ethylamine 115.0 115.8 -0.8
C2H5CN ethyl cyanide 178.8 179.4 -0.6
C2H8N2 Ethylenediamine 110.2 115.7 -5.5
C3H2N2 Malononitrile 178.6 178.5 0.1
C4H5N Pyrrole 107.7 107.7 -0.0
C4H9N Pyrrolidine 104.6 102.5 2.1
C3H4N2 1H-Pyrazole 112.0 112.2 -0.2
C3H4N2 1H-Pyrazole 106.4 106.2 0.2
C2H2N2O Furazan 108.9 109.0 -0.1
C3H3NO Oxazole 109.1 109.4 -0.3
C4H4N2 Pyrazine 122.2 122.3 -0.1
CH(CN)3 tricyanomethane 177.0 178.8 -1.8
C2N2 Cyanogen 180.0 180.0 0.0

QCISD/6-31G* for aCCN

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


Differences greater than 6 are in the 6 bin. Differences less than -6 are in the -6 bin.

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

  Species Name Difference (degrees)
Most negative difference C2H8N2 Ethylenediamine -5.5
Most positive difference C4H9N Pyrrolidine 2.1