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- 120.9 119.3 1.6
CH2CHF Ethene, fluoro- 119.0 121.6 -2.6
CH2CHF Ethene, fluoro- 129.2 125.4 3.8
C2H2O2 Ethanedial 112.2 115.2 -3.0
C3H5 Allyl radical 120.9 121.3 -0.4
C3H5 Allyl radical 117.7 117.7 -0.0
C2H3 vinyl 137.3 135.2 2.1
C2H3 vinyl 121.5 121.3 0.2
CH3CH2SH ethanethiol 110.6 109.9 0.7
CH3CH2SH ethanethiol 109.7 111.2 -1.5
CH3CH2SH ethanethiol 110.2 110.4 -0.2

ROHF/6-311+G(3df,2p) 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
-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 -3.0
Most positive difference CH2CHF Ethene, fluoro- 3.8