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- 129.2 125.5 3.7
CH3CH2SH ethanethiol 110.2 110.5 -0.3
CH3CH2SH ethanethiol 109.7 111.1 -1.4
CH3CH2SH ethanethiol 110.6 109.9 0.7
C2H2O2 Ethanedial 112.2 115.2 -3.0

ROHF/daug-cc-pVTZ 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 0 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 -3.0
Most positive difference CH2CHF Ethene, fluoro- 3.7