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
C2H4 Ethylene 121.2 121.5 -0.3
C2H2 Acetylene 180.0 180.0 0.0
C3H6 Cyclopropane 117.9 117.8 0.1
C2H6 Ethane 110.9 111.2 -0.2

QCISD(T)/6-311+G(3df,2pd) for aHCC

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
-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 C2H4 Ethylene -0.3
Most positive difference C3H6 Cyclopropane 0.1