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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 110.7 110.5 0.2
CH3CH2SH ethanethiol 111.3 111.0 0.3
CH3CH2SH ethanethiol 110.5 110.3 0.2
CH3CH2SH ethanethiol 110.6 111.0 -0.4
C2H5CN ethyl cyanide 111.1 110.7 0.5
C2H5CN ethyl cyanide 109.8 110.3 -0.4
C2H5CN ethyl cyanide 110.8 111.1 -0.3
CH2ClCHO chloroacetaldehyde 112.4 115.5 -3.1
CH2ClCHO chloroacetaldehyde 110.3 109.5 0.8
C10H8 Azulene 125.1 125.4 -0.3
C10H8 Azulene 125.2 124.9 0.2
C10H8 Azulene 116.5 115.3 1.2
C10H8 Azulene 115.5 115.6 -0.1
C10H8 Azulene 115.1 115.1 0.0
C6H6 Benzvalene 133.7 134.3 -0.6
C6H6 Benzvalene 135.3 135.2 0.1
C6H6 Benzvalene 119.8 120.4 -0.6
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 120.9 121.3 -0.4
CH2CHCH2F Allyl Fluoride 119.2 121.3 -2.1
CH2CHCH2F Allyl Fluoride 119.0 121.0 -2.0
CH2CHCH2F Allyl Fluoride 111.1 110.9 0.1
CH2CHCH2F Allyl Fluoride 119.2 121.3 -2.1
CH2CHCH2F Allyl Fluoride 121.5 117.4 4.1
CH2CHCH2F Allyl Fluoride 119.0 110.9 8.1
CH2CHCH2F Allyl Fluoride 105.2 107.9 -2.7

MP3=FULL/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 16
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 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 8.1