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
CH3CH2O Ethoxy radical 110.8 110.7 0.1
C2H3 vinyl 121.5 121.5 0.0
C2H3 vinyl 137.3 134.7 2.6
C2H Ethynyl radical 180.0 180.0 0.0
CH3CH2SH ethanethiol 110.6 109.9 0.7
CH3CH2SH ethanethiol 109.7 111.2 -1.5
CH3CH2SH ethanethiol 110.2 110.3 -0.1
CH2CHF Ethene, fluoro- 129.2 125.6 3.6
CH2CHF Ethene, fluoro- 119.0 121.4 -2.4
CH2CHF Ethene, fluoro- 120.9 119.7 1.2
C3H5 Allyl radical 117.7 117.7 -0.0
C3H5 Allyl radical 120.9 121.3 -0.4
C2H2O2 Ethanedial 112.2 115.3 -3.1

ROHF/6-31G** 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
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 -3.1
Most positive difference CH2CHF Ethene, fluoro- 3.6