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 110.7 111.7 -1.0
CH3CH2SH ethanethiol 111.3 112.5 -1.2
CH3CH2SH ethanethiol 110.5 110.1 0.4
CH3CH2SH ethanethiol 110.6 110.9 -0.3
C2H5CN ethyl cyanide 111.1 110.0 1.1
C2H5CN ethyl cyanide 109.8 109.6 0.2
C2H5CN ethyl cyanide 110.8 110.4 0.5
C10H8 Azulene 125.1 125.1 -0.0
C10H8 Azulene 125.2 125.1 0.1
C10H8 Azulene 116.5 115.4 1.1
C10H8 Azulene 115.5 115.6 -0.1
C10H8 Azulene 115.1 115.0 0.1
C6H4Cl2 1,3-dichlorobenzene 121.2 120.2 1.0
C6H6 Benzvalene 133.7 136.8 -3.1
C6H6 Benzvalene 135.3 135.3 0.0
C6H6 Benzvalene 119.8 120.5 -0.7
C6H6 Benzvalene 124.2 123.7 0.5
C6H6 Benzvalene 125.4 125.1 0.3
C6H6 Benzvalene 128.9 128.9 -0.0
CH2CHCH2F Allyl Fluoride 120.9 122.6 -1.6
CH2CHCH2F Allyl Fluoride 119.2 119.1 0.1
CH2CHCH2F Allyl Fluoride 119.0 122.9 -3.9
CH2CHCH2F Allyl Fluoride 111.1 109.9 1.1
CH2CHCH2F Allyl Fluoride 119.2 119.1 0.1
CH2CHCH2F Allyl Fluoride 121.5 118.3 3.2
CH2CHCH2F Allyl Fluoride 119.0 109.9 9.1
CH2CHCH2F Allyl Fluoride 105.2 109.5 -4.3

PBEPBEultrafine/3-21G for aCCH

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


Differences greater than 18 are in the 18 bin. Differences less than -6 are in the -6 bin.

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

  Species Name Difference (degrees)
Most negative difference CH2CHCH2F Allyl Fluoride -4.3
Most positive difference CH2CHCH2F Allyl Fluoride 9.1