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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
CH3CH2SH ethanethiol 110.7 110.8 -0.1
CH3CH2SH ethanethiol 111.3 111.4 -0.1
CH3CH2SH ethanethiol 110.5 110.2 0.3
CH3CH2SH ethanethiol 110.6 111.2 -0.6
C2H5CN ethyl cyanide 111.1 110.5 0.6
C2H5CN ethyl cyanide 109.8 109.8 0.1
C2H5CN ethyl cyanide 110.8 111.0 -0.1
CH2ClCHO chloroacetaldehyde 112.4 115.6 -3.2
CH2ClCHO chloroacetaldehyde 110.3 109.4 0.9
C10H8 Azulene 125.1 125.2 -0.1
C10H8 Azulene 125.2 125.0 0.2
C10H8 Azulene 116.5 115.3 1.2
C10H8 Azulene 115.5 115.7 -0.2
C10H8 Azulene 115.1 115.1 -0.0
CHF2CHF2 1,1,2,2-tetrafluoroethane 112.9 111.7 1.2
CHF2CHF2 1,1,2,2-tetrafluoroethane 112.4 108.5 3.9
C6H4Cl2 1,3-dichlorobenzene 121.2 120.1 1.1
C6H6 Benzvalene 133.7 134.6 -0.9
C6H6 Benzvalene 135.3 135.3 0.0
C6H6 Benzvalene 119.8 120.3 -0.5
C6H6 Benzvalene 124.2 123.6 0.6
C6H6 Benzvalene 125.4 125.5 -0.1
C6H6 Benzvalene 128.9 129.0 -0.1
CH2CHCH2F Allyl Fluoride 120.9 121.5 -0.5
CH2CHCH2F Allyl Fluoride 119.2 120.8 -1.7
CH2CHCH2F Allyl Fluoride 119.0 120.9 -1.9
CH2CHCH2F Allyl Fluoride 111.1 110.6 0.5
CH2CHCH2F Allyl Fluoride 119.2 120.8 -1.6
CH2CHCH2F Allyl Fluoride 121.5 117.7 3.8
CH2CHCH2F Allyl Fluoride 119.0 110.6 8.4
CH2CHCH2F Allyl Fluoride 105.2 108.3 -3.1

B3LYP/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 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
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 -3.2
Most positive difference CH2CHCH2F Allyl Fluoride 8.4