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 113.0 115.4 -2.4
CH3CONH2 Acetamide 115.1 114.6 0.5
CH3CSNH2 Ethanethioamide 114.8 114.5 0.3
CH3CH2NH2 Ethylamine 115.0 115.7 -0.7
C2H5CN ethyl cyanide 178.8 179.2 -0.4
C2H8N2 Ethylenediamine 110.2 115.6 -5.4
C3H2N2 Malononitrile 178.6 178.5 0.1
C4H5N Pyrrole 107.7 107.6 0.1
C5H5N Pyridine 124.0 123.8 0.2
C2H2N2O Furazan 108.9 108.5 0.4
C3H3NO Oxazole 109.1 109.2 -0.1
CH(CN)3 tricyanomethane 177.0 178.7 -1.7
C2N2 Cyanogen 180.0 180.0 0.0
C2H3NO Nitrosoethylene 117.1 116.9 0.2

B1B95/aug-cc-pVTZ for aCCN

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


Differences greater than 0.5 are in the 0.5 bin. Differences less than -5.5 are in the -5.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
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
-5.5 -5 -4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H8N2 Ethylenediamine -5.4
Most positive difference CH3CONH2 Acetamide 0.5