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 113.0 113.7 -0.7
CH3CH(NH2)COOH Alanine 110.1 106.4 3.7
CH3CONH2 Acetamide 115.1 113.2 1.9
CH3CSNH2 Ethanethioamide 114.8 114.2 0.6
CH3CH2NH2 Ethylamine 115.0 115.1 -0.1
C2H5CN ethyl cyanide 178.8 179.3 -0.5
C2H8N2 Ethylenediamine 110.2 115.1 -4.9
C3H2N2 Malononitrile 178.6 179.4 -0.8
C4H5N Pyrrole 107.7 107.6 0.1
C4H4N2 Succinonitrile 180.0 179.8 0.2
C5H5N Pyridine 124.0 123.3 0.7
C4H9N Pyrrolidine 104.6 102.1 2.5
C3H4N2 1H-Pyrazole 112.0 112.4 -0.4
C3H4N2 1H-Pyrazole 106.4 106.5 -0.1
C2H2N2O Furazan 108.9 111.0 -2.1
C3H3NO Oxazole 109.1 109.0 0.1
C4H4N2 Pyridazine 123.7 124.4 -0.7
C4H4N2 1,3-Diazine 121.2 122.1 -0.9
C4H4N2 Pyrazine 122.2 121.8 0.4
CH(CN)3 tricyanomethane 177.0 179.6 -2.6
C2N2 Cyanogen 180.0 180.0 0.0
C2H3NO Nitrosoethylene 117.1 117.6 -0.5

B3PW91/3-21G* for aCCN

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


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

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

  Species Name Difference (degrees)
Most negative difference C2H8N2 Ethylenediamine -4.9
Most positive difference CH3CH(NH2)COOH Alanine 3.7