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
CH3CH2SH ethanethiol 110.2 104.1 6.1
CH3CH2SH ethanethiol 109.7 110.4 -0.7
CH3CH2SH ethanethiol 110.6 110.9 -0.3
HCCF Fluoroacetylene 180.0 180.0 0.0
C2H4 Ethylene 121.2 121.6 -0.4

B2PLYP/cc-pCVTZ for aHCC

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


Differences greater than 11 are in the 11 bin. Differences less than -1 are in the -1 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
-1 0 1 2 3 4 5 6 7 8 9 10 11
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -0.7
Most positive difference CH3CH2SH ethanethiol 6.1