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
C3H6 Cyclopropane 60.0 60.0 -0.0
CH2CHCH3 Propene 124.8 124.9 -0.1
C3H5 Allyl radical 124.6 124.9 -0.3

CID/SDD for aCCC

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


Differences greater than 0.3 are in the 0.3 bin. Differences less than -0.3 are in the -0.3 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
-0.3 -0.25 -0.2 -0.15 -0.1 -0.05 5.55111512312578E-17 0.05 0.1 0.15 0.2 0.25 0.3
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3H5 Allyl radical -0.3
Most positive difference C3H6 Cyclopropane -0.0