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 110.7 110.5 0.2
CH3CH2SH ethanethiol 111.3 111.1 0.2
CH3CH2SH ethanethiol 110.5 110.3 0.2
CH3CH2SH ethanethiol 110.6 111.1 -0.5
C2H5CN ethyl cyanide 111.1 110.8 0.3
C2H5CN ethyl cyanide 109.8 109.6 0.2
C2H5CN ethyl cyanide 110.8 110.9 -0.1
CH2ClCHO chloroacetaldehyde 112.4 116.1 -3.7
CH2ClCHO chloroacetaldehyde 110.3 109.3 1.0
CHF2CHF2 1,1,2,2-tetrafluoroethane 112.9 112.2 0.7
CHF2CHF2 1,1,2,2-tetrafluoroethane 112.4 109.0 3.4
C6H4Cl2 1,3-dichlorobenzene 121.2 120.2 1.0
CH2CHCH2F Allyl Fluoride 120.9 120.9 0.1
CH2CHCH2F Allyl Fluoride 119.2 121.7 -2.5
CH2CHCH2F Allyl Fluoride 119.0 120.3 -1.3
CH2CHCH2F Allyl Fluoride 111.1 110.5 0.6
CH2CHCH2F Allyl Fluoride 119.2 121.7 -2.5
CH2CHCH2F Allyl Fluoride 121.5 117.5 4.0
CH2CHCH2F Allyl Fluoride 119.0 110.5 8.5
CH2CHCH2F Allyl Fluoride 105.2 107.8 -2.6

HF/Def2TZVPP for aCCH

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


Differences greater than 20 are in the 20 bin. Differences less than -4 are in the -4 bin.

histogram chart 10
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4 -2 0 2 4 6 8 10 12 14 16 18 20
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2ClCHO chloroacetaldehyde -3.7
Most positive difference CH2CHCH2F Allyl Fluoride 8.5