return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3CH2SH ethanethiol 110.7 110.8 -0.1
CH3CH2SH ethanethiol 111.3 111.5 -0.2
CH3CH2SH ethanethiol 110.5 110.3 0.2
CH3CH2SH ethanethiol 110.6 110.8 -0.2
C2H5CN ethyl cyanide 111.1 110.7 0.4
C2H5CN ethyl cyanide 109.8 109.6 0.2
C2H5CN ethyl cyanide 110.8 110.7 0.1
C6H6 Benzvalene 133.7 134.1 -0.4
C6H6 Benzvalene 135.3 135.2 0.1
C6H6 Benzvalene 119.8 120.3 -0.5
C6H6 Benzvalene 124.2 123.7 0.5
C6H6 Benzvalene 125.4 125.8 -0.4
C6H6 Benzvalene 128.9 128.8 0.1
CH2CHCH2F Allyl Fluoride 120.9 109.7 11.2
CH2CHCH2F Allyl Fluoride 119.2 121.5 -2.3
CH2CHCH2F Allyl Fluoride 119.0 117.4 1.6
CH2CHCH2F Allyl Fluoride 111.1 120.6 -9.6
CH2CHCH2F Allyl Fluoride 119.2 121.5 -2.3
CH2CHCH2F Allyl Fluoride 121.5 121.2 0.3
CH2CHCH2F Allyl Fluoride 119.0 120.6 -1.6
CH2CHCH2F Allyl Fluoride 107.4 111.5 -4.1
CH2CHCH2F Allyl Fluoride 105.2 111.8 -6.6

CCSD(T)/aug-cc-pVDZ for aCCH

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


Differences greater than 14 are in the 14 bin. Differences less than -10 are in the -10 bin.

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

  Species Name Difference (degrees)
Most negative difference CH2CHCH2F Allyl Fluoride -9.6
Most positive difference CH2CHCH2F Allyl Fluoride 11.2