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
C2H3 vinyl 137.3 137.3 0.0
C2H3 vinyl 121.5 121.5 0.0

QCISD(TQ)=FULL/6-311+G(3df,2p) for aHCC

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


Differences greater than 0.055 are in the 0.055 bin. Differences less than -0.005 are in the -0.005 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-0.005 0 0.005 0.01 0.015 0.02 0.025 0.03 0.035 0.04 0.045 0.05 0.055
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H3 vinyl 0.0
Most positive difference C2H3 vinyl 0.0