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
CH2CHF Ethene, fluoro- 120.9 118.8 2.1
CH2CHF Ethene, fluoro- 119.0 121.3 -2.3
CH2CHF Ethene, fluoro- 129.2 125.5 3.7
C2H3 vinyl 137.3 137.0 0.3
C2H3 vinyl 121.5 121.0 0.5
C2H4F2 1,2-difluoroethane 111.3 108.7 2.6
C2H4F2 1,2-difluoroethane 108.4 109.6 -1.2
C2H4F2 1,2-difluoroethane 111.4 110.8 0.6
C2H2O2 Ethanedial 112.2 115.1 -2.9
C2H5I Ethyl iodide 110.8 111.1 -0.3
C2H5I Ethyl iodide 108.6 109.5 -0.9
C2H5I Ethyl iodide 112.6 112.5 0.1

ROMP2/Def2TZVPP for aHCC

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


Differences greater than 9 are in the 9 bin. Differences less than -3 are in the -3 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 histogram chart histogram chart histogram chart
-3 -2 -1 0 1 2 3 4 5 6 7 8 9
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C2H2O2 Ethanedial -2.9
Most positive difference CH2CHF Ethene, fluoro- 3.7