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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 110.7 111.5 -0.8
CH3CH2SH ethanethiol 111.3 112.1 -0.8
CH3CH2SH ethanethiol 110.5 110.1 0.4
CH3CH2SH ethanethiol 110.6 111.5 -0.8
C2H5CN ethyl cyanide 111.1 110.1 1.0
C2H5CN ethyl cyanide 109.8 109.8 0.0
C2H5CN ethyl cyanide 110.8 111.0 -0.2
CH2ClCHO chloroacetaldehyde 112.4 116.1 -3.7
CH2ClCHO chloroacetaldehyde 110.3 110.9 -0.6
C10H8 Azulene 125.1 125.2 -0.1
C10H8 Azulene 125.2 125.1 0.1
C10H8 Azulene 116.5 115.3 1.1
C10H8 Azulene 115.5 115.6 -0.2
C10H8 Azulene 115.1 115.1 -0.0
CHF2CHF2 1,1,2,2-tetrafluoroethane 112.9 113.2 -0.3
CHF2CHF2 1,1,2,2-tetrafluoroethane 112.4 108.2 4.2
C6H4Cl2 1,3-dichlorobenzene 121.2 120.3 0.9
C6H6 Benzvalene 133.7 135.9 -2.2
C6H6 Benzvalene 135.3 135.3 -0.0
C6H6 Benzvalene 119.8 120.6 -0.8
C6H6 Benzvalene 124.2 123.3 0.9
C6H6 Benzvalene 125.4 125.3 0.1
C6H6 Benzvalene 128.9 129.0 -0.1
CH2CHCH2F Allyl Fluoride 120.9 121.6 -0.6
CH2CHCH2F Allyl Fluoride 119.2 121.1 -1.9
CH2CHCH2F Allyl Fluoride 119.0 121.1 -2.1
CH2CHCH2F Allyl Fluoride 111.1 111.3 -0.3
CH2CHCH2F Allyl Fluoride 119.2 121.1 -1.8
CH2CHCH2F Allyl Fluoride 121.5 117.4 4.1
CH2CHCH2F Allyl Fluoride 119.0 111.3 7.7
CH2CHCH2F Allyl Fluoride 105.2 107.3 -2.1

B3PW91/6-31G for aCCH

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


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

  Species Name Difference (degrees)
Most negative difference CH2ClCHO chloroacetaldehyde -3.7
Most positive difference CH2CHCH2F Allyl Fluoride 7.7