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
CH3CSNH2 Ethanethioamide 114.8 110.9 3.9
C2H5CN ethyl cyanide 178.8 179.5 -0.7
C3H2N2 Malononitrile 178.6 179.5 -0.9
C4H5N Pyrrole 107.7 107.5 0.2
C2H2N2O Furazan 108.9 110.1 -1.2
C3H3NO Oxazole 109.1 109.7 -0.6
CH(CN)3 tricyanomethane 177.0 179.6 -2.6
C2N2 Cyanogen 180.0 180.0 0.0

MP2=FULL/STO-3G for aCCN

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


Differences greater than 9 are in the 9 bin. Differences less than -3 are in the -3 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-3 -2 -1 0 1 2 3 4 5 6 7 8 9
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH(CN)3 tricyanomethane -2.6
Most positive difference CH3CSNH2 Ethanethioamide 3.9