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 110.5 110.5 0.0
CH3CH2SH ethanethiol 110.6 111.1 -0.5
C2H5CN ethyl cyanide 111.1 110.7 0.4
C2H5CN ethyl cyanide 109.8 109.8 -0.0
C2H5CN ethyl cyanide 110.8 111.0 -0.1
C6H6 Benzvalene 133.7 134.7 -1.0
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 125.4 125.5 -0.1
C6H6 Benzvalene 128.9 128.9 -0.0
CH2CHCH2F Allyl Fluoride 120.9 121.1 -0.2
CH2CHCH2F Allyl Fluoride 119.2 121.3 -2.2
CH2CHCH2F Allyl Fluoride 119.0 120.5 -1.5
CH2CHCH2F Allyl Fluoride 111.1 110.7 0.3
CH2CHCH2F Allyl Fluoride 119.2 121.3 -2.1
CH2CHCH2F Allyl Fluoride 121.5 117.6 3.9
CH2CHCH2F Allyl Fluoride 119.0 110.7 8.3
CH2CHCH2F Allyl Fluoride 105.2 107.6 -2.4

B3PW91/6-311+G(3df,2p) for aCCH

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 12
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
-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 CH2CHCH2F Allyl Fluoride -2.4
Most positive difference CH2CHCH2F Allyl Fluoride 8.3