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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 110.7 110.8 -0.1
CH3CH2SH ethanethiol 111.3 111.4 -0.1
CH3CH2SH ethanethiol 110.5 110.5 0.0
CH3CH2SH ethanethiol 110.6 110.9 -0.2
C2H5CN ethyl cyanide 111.1 110.8 0.4
C2H5CN ethyl cyanide 109.8 109.9 -0.0
C2H5CN ethyl cyanide 110.8 110.8 0.1
CH2ClCHO chloroacetaldehyde 112.4 115.5 -3.1
CH2ClCHO chloroacetaldehyde 110.3 109.4 0.9
C10H8 Azulene 125.1 125.2 -0.1
C10H8 Azulene 125.2 125.0 0.1
C10H8 Azulene 116.5 115.3 1.2
C10H8 Azulene 115.5 115.6 -0.2
C10H8 Azulene 115.1 115.0 0.1
CHF2CHF2 1,1,2,2-tetrafluoroethane 112.9 111.8 1.1
CHF2CHF2 1,1,2,2-tetrafluoroethane 112.4 108.7 3.7
C6H4Cl2 1,3-dichlorobenzene 121.2 120.0 1.2
C6H6 Benzvalene 133.7 134.2 -0.5
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 125.4 125.6 -0.2
C6H6 Benzvalene 128.9 128.9 0.0
CH2CHCH2F Allyl Fluoride 120.9 120.9 0.0
CH2CHCH2F Allyl Fluoride 119.2 121.1 -1.9
CH2CHCH2F Allyl Fluoride 119.0 120.6 -1.6
CH2CHCH2F Allyl Fluoride 111.1 110.6 0.5
CH2CHCH2F Allyl Fluoride 119.2 121.1 -1.8
CH2CHCH2F Allyl Fluoride 121.5 118.0 3.5
CH2CHCH2F Allyl Fluoride 119.0 110.6 8.4
CH2CHCH2F Allyl Fluoride 105.2 107.9 -2.7

QCISD/cc-pVTZ 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 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
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart 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 -3.1
Most positive difference CH2CHCH2F Allyl Fluoride 8.4