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 113.0 115.9 -2.9
CH3CH(NH2)COOH Alanine 110.1 109.2 0.9
CH3CONH2 Acetamide 115.1 116.0 -0.9
CH3CSNH2 Ethanethioamide 114.8 114.7 0.1
CH3CH2NH2 Ethylamine 115.0 116.1 -1.1
C2H5CN ethyl cyanide 178.8 179.4 -0.6
C2H8N2 Ethylenediamine 110.2 116.0 -5.8
C3H2N2 Malononitrile 178.6 178.5 0.1
C4H5N Pyrrole 107.7 107.7 0.0
C4H4N2 Succinonitrile 180.0 179.2 0.8
C5H5N Pyridine 124.0 123.6 0.4
C5H11N Piperidine 110.5 109.7 0.8
C4H9N Pyrrolidine 104.6 102.8 1.8
C3H4N2 1H-Pyrazole 112.0 111.9 0.1
C3H4N2 1H-Pyrazole 106.4 106.2 0.2
C2H2N2O Furazan 108.9 108.9 0.0
C3H3NO Oxazole 109.1 108.8 0.3
C4H4N2 Pyridazine 123.7 123.7 0.0
C4H4N2 1,3-Diazine 121.2 122.3 -1.1
C4H4N2 Pyrazine 122.2 122.0 0.1
CH(CN)3 tricyanomethane 177.0 178.6 -1.6
C2N2 Cyanogen 180.0 180.0 0.0
C2H3NO Nitrosoethylene 117.1 117.1 0.0

B3LYP/6-31+G** 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 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 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 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 -5.8
Most positive difference C4H9N Pyrrolidine 1.8