return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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 113.0 115.1 -2.1
CH3CH(NH2)COOH Alanine 110.1 108.7 1.4
CH3CONH2 Acetamide 115.1 116.3 -1.2
CH3CSNH2 Ethanethioamide 114.8 115.7 -0.9
CH3CH2NH2 Ethylamine 115.0 115.5 -0.5
C2H5CN ethyl cyanide 178.8 179.3 -0.5
C2H8N2 Ethylenediamine 110.2 115.4 -5.2
C3H2N2 Malononitrile 178.6 178.7 -0.1
C4H5N Pyrrole 107.7 107.7 0.0
C4H4N2 Succinonitrile 180.0 179.3 0.7
C5H5N Pyridine 124.0 123.2 0.8
C5H11N Piperidine 110.5 109.6 0.9
C4H9N Pyrrolidine 104.6 102.7 1.9
C3H4N2 1H-Pyrazole 112.0 112.0 0.0
C3H4N2 1H-Pyrazole 106.4 106.4 0.0
C2H2N2O Furazan 108.9 110.2 -1.3
C3H3NO Oxazole 109.1 109.4 -0.3
C4H4N2 Pyridazine 123.7 123.7 -0.0
C4H4N2 1,3-Diazine 121.2 122.0 -0.8
C4H4N2 Pyrazine 122.2 121.8 0.4
CH(CN)3 tricyanomethane 177.0 178.9 -1.9
C2N2 Cyanogen 180.0 180.0 0.0
C2H3NO Nitrosoethylene 117.1 116.9 0.2

B3LYP/CEP-121G 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
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart 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 -5.2
Most positive difference C4H9N Pyrrolidine 1.9