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- 119.0 121.6 -2.6
CH2CHF Ethene, fluoro- 129.2 126.8 2.4
C2H2O2 Ethanedial 112.2 115.8 -3.6
C2H4F2 1,2-difluoroethane 111.4 111.4 -0.0
C2H4F2 1,2-difluoroethane 108.4 110.3 -1.9
C2H4F2 1,2-difluoroethane 111.3 108.1 3.2
C2H Ethynyl radical 180.0 180.0 0.0
CH3CH2O Ethoxy radical 110.8 110.6 0.2
C2H3 vinyl 137.3 136.0 1.3
C2H3 vinyl 121.5 121.3 0.2

ROMP2/6-31+G** for aHCC

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


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

  Species Name Difference (degrees)
Most negative difference C2H2O2 Ethanedial -3.6
Most positive difference C2H4F2 1,2-difluoroethane 3.2