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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 111.3 111.6 -0.3
CH3CH2SH ethanethiol 110.5 110.4 0.1
CH3CH2SH ethanethiol 110.6 111.1 -0.4
C2H5CN ethyl cyanide 111.1 110.7 0.5
C2H5CN ethyl cyanide 109.8 109.9 -0.0
C2H5CN ethyl cyanide 110.8 110.9 -0.1
C10H8 Azulene 125.1 125.2 -0.1
C10H8 Azulene 125.2 125.0 0.1
C10H8 Azulene 116.5 115.1 1.3
C10H8 Azulene 115.5 115.7 -0.2
C10H8 Azulene 115.1 115.1 0.0
CHF2CHF2 1,1,2,2-tetrafluoroethane 112.9 111.2 1.7
CHF2CHF2 1,1,2,2-tetrafluoroethane 112.4 108.6 3.8
C6H4Cl2 1,3-dichlorobenzene 121.2 120.0 1.2
C6H6 Benzvalene 133.7 134.8 -1.1
C6H6 Benzvalene 135.3 135.3 0.0
C6H6 Benzvalene 119.8 120.1 -0.3
C6H6 Benzvalene 124.2 123.7 0.5
C6H6 Benzvalene 125.4 125.4 -0.0
C6H6 Benzvalene 128.9 129.1 -0.2
CH2CHCH2F Allyl Fluoride 120.9 121.6 -0.7
CH2CHCH2F Allyl Fluoride 119.2 120.8 -1.6
CH2CHCH2F Allyl Fluoride 119.0 121.2 -2.2
CH2CHCH2F Allyl Fluoride 111.1 110.4 0.7
CH2CHCH2F Allyl Fluoride 119.2 120.8 -1.6
CH2CHCH2F Allyl Fluoride 121.5 117.6 3.9
CH2CHCH2F Allyl Fluoride 119.0 110.4 8.6
CH2CHCH2F Allyl Fluoride 105.2 108.6 -3.4

PBE1PBE/6-31G(2df,p) 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 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 2 histogram chart histogram chart 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 -3.4
Most positive difference CH2CHCH2F Allyl Fluoride 8.6