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
C2H6 Ethane 110.9 110.7 0.2
C2H4 Ethylene 121.2 122.0 -0.8
C2H2 Acetylene 180.0 180.0 0.0
C3H5 Allyl radical 120.9 121.7 -0.8
C3H5 Allyl radical 117.7 117.8 -0.1
C2H4F2 1,2-difluoroethane 111.3 110.1 1.2
C2H4F2 1,2-difluoroethane 108.4 109.2 -0.8
C2H4F2 1,2-difluoroethane 111.4 110.1 1.3
C3H6 Cyclopropane 117.9 117.8 0.1

CCSD/3-21G for aHCC

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


Differences greater than 1.4 are in the 1.4 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
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-1 -0.8 -0.6 -0.4 -0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H4F2 1,2-difluoroethane -0.8
Most positive difference C2H4F2 1,2-difluoroethane 1.3