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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 110.7 110.9 -0.2
CH3CH2SH ethanethiol 111.3 111.5 -0.2
CH3CH2SH ethanethiol 110.5 110.3 0.2
CH3CH2SH ethanethiol 110.6 111.0 -0.3
C2H5CN ethyl cyanide 111.1 110.6 0.5
C2H5CN ethyl cyanide 109.8 109.8 0.0
C2H5CN ethyl cyanide 110.8 110.8 -0.0
CH2ClCHO chloroacetaldehyde 112.4 115.6 -3.2
CH2ClCHO chloroacetaldehyde 110.3 109.5 0.8
C10H8 Azulene 125.1 125.1 -0.0
C10H8 Azulene 125.2 125.1 0.1
C10H8 Azulene 116.5 115.3 1.2
C10H8 Azulene 115.5 115.6 -0.1
C10H8 Azulene 115.1 115.1 0.0
C6H4Cl2 1,3-dichlorobenzene 121.2 120.1 1.1
C6H6 Benzvalene 133.7 134.0 -0.3
C6H6 Benzvalene 135.3 135.2 0.1
C6H6 Benzvalene 119.8 120.2 -0.4
C6H6 Benzvalene 124.2 123.8 0.4
C6H6 Benzvalene 125.4 125.6 -0.2
C6H6 Benzvalene 128.9 128.8 0.1
CH2CHCH2F Allyl Fluoride 120.9 110.0 10.9
CH2CHCH2F Allyl Fluoride 119.2 121.6 -2.4
CH2CHCH2F Allyl Fluoride 119.0 117.1 1.9
CH2CHCH2F Allyl Fluoride 111.1 120.5 -9.4
CH2CHCH2F Allyl Fluoride 119.2 121.6 -2.4
CH2CHCH2F Allyl Fluoride 121.5 121.3 0.2
CH2CHCH2F Allyl Fluoride 119.0 120.5 -1.5
CH2CHCH2F Allyl Fluoride 107.4 111.5 -4.1
CH2CHCH2F Allyl Fluoride 105.2 111.6 -6.4

B2PLYP/aug-cc-pVTZ for aCCH

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


Differences greater than 14 are in the 14 bin. Differences less than -10 are in the -10 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 histogram chart
-10 -8 -6 -4 -2 0 2 4 6 8 10 12 14
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHCH2F Allyl Fluoride -9.4
Most positive difference CH2CHCH2F Allyl Fluoride 10.9