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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 110.7 111.0 -0.3
CH3CH2SH ethanethiol 111.3 111.7 -0.4
CH3CH2SH ethanethiol 110.5 111.0 -0.5
CH3CH2SH ethanethiol 110.6 111.1 -0.4
C2H5CN ethyl cyanide 111.1 110.8 0.4
C2H5CN ethyl cyanide 109.8 110.3 -0.4
C2H5CN ethyl cyanide 110.8 111.0 -0.2
CH2ClCHO chloroacetaldehyde 112.4 115.3 -2.9
CH2ClCHO chloroacetaldehyde 110.3 109.1 1.2
C10H8 Azulene 125.1 124.9 0.2
C10H8 Azulene 125.2 125.1 0.1
C10H8 Azulene 116.5 115.0 1.5
C10H8 Azulene 115.5 115.7 -0.2
C10H8 Azulene 115.1 115.1 0.0
CHF2CHF2 1,1,2,2-tetrafluoroethane 112.9 111.0 1.9
CHF2CHF2 1,1,2,2-tetrafluoroethane 112.4 108.4 4.0
C6H4Cl2 1,3-dichlorobenzene 121.2 119.8 1.4
C6H6 Benzvalene 133.7 134.2 -0.5
C6H6 Benzvalene 135.3 135.3 -0.0
C6H6 Benzvalene 119.8 120.0 -0.2
C6H6 Benzvalene 124.2 123.7 0.5
C6H6 Benzvalene 125.4 125.8 -0.4
C6H6 Benzvalene 128.9 128.8 0.1
CH2CHCH2F Allyl Fluoride 120.9 122.1 -1.2
CH2CHCH2F Allyl Fluoride 119.2 119.5 -0.4
CH2CHCH2F Allyl Fluoride 119.0 121.7 -2.7
CH2CHCH2F Allyl Fluoride 111.1 110.5 0.6
CH2CHCH2F Allyl Fluoride 119.2 119.5 -0.3
CH2CHCH2F Allyl Fluoride 121.5 118.4 3.1
CH2CHCH2F Allyl Fluoride 119.0 110.5 8.5
CH2CHCH2F Allyl Fluoride 105.2 109.0 -3.8

SVWN/6-31G** for aCCH

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


Differences greater than 20 are in the 20 bin. Differences less than -4 are in the -4 bin.

histogram chart 20
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4 -2 0 2 4 6 8 10 12 14 16 18 20
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHCH2F Allyl Fluoride -3.8
Most positive difference CH2CHCH2F Allyl Fluoride 8.5