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
C3H5 Allyl radical 120.9 121.4 -0.5
C3H5 Allyl radical 117.7 117.7 0.0
C2H3 vinyl 137.3 135.1 2.2
C2H3 vinyl 121.5 121.5 0.0

ROHF/6-31G(2df,p) for aHCC

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


Differences greater than 5 are in the 5 bin. Differences less than -1 are in the -1 bin.

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

  Species Name Difference (degrees)
Most negative difference C3H5 Allyl radical -0.5
Most positive difference C2H3 vinyl 2.2