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
CH3CONH2 Acetamide 115.1 114.2 0.9
CH3CSNH2 Ethanethioamide 114.8 114.0 0.8
CH3CH2NH2 Ethylamine 115.0 115.4 -0.4
C4H5N Pyrrole 107.7 107.7 -0.0
C2H2N2O Furazan 108.9 108.1 0.8
C3H3NO Oxazole 109.1 109.1 -0.0
CH(CN)3 tricyanomethane 177.0 178.9 -1.9
C2N2 Cyanogen 180.0 180.0 0.0
C2H5CN ethyl cyanide 178.8 179.1 -0.3
C2H3NO Nitrosoethylene 117.1 117.0 0.1

M06-2X/6-31G(2df,p) for aCCN

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


Differences greater than 4 are in the 4 bin. Differences less than -2 are in the -2 bin.

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

  Species Name Difference (degrees)
Most negative difference CH(CN)3 tricyanomethane -1.9
Most positive difference CH3CONH2 Acetamide 0.9