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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 110.7 111.2 -0.5
CH3CH2SH ethanethiol 111.3 111.8 -0.5
CH3CH2SH ethanethiol 110.5 111.1 -0.6
CH3CH2SH ethanethiol 110.6 110.9 -0.3
C10H8 Azulene 125.1 124.9 0.2
C10H8 Azulene 125.2 125.1 0.0
C10H8 Azulene 116.5 115.0 1.5
C10H8 Azulene 115.5 115.6 -0.2
C10H8 Azulene 115.1 115.0 0.1
CHF2CHF2 1,1,2,2-tetrafluoroethane 112.9 111.4 1.5
CHF2CHF2 1,1,2,2-tetrafluoroethane 112.4 108.6 3.8
C6H4Cl2 1,3-dichlorobenzene 121.2 119.7 1.5
C6H6 Benzvalene 133.7 134.1 -0.4
C6H6 Benzvalene 135.3 135.2 0.1
C6H6 Benzvalene 119.8 120.0 -0.2
C6H6 Benzvalene 124.2 123.9 0.3
C6H6 Benzvalene 125.4 125.8 -0.4
C6H6 Benzvalene 128.9 128.7 0.2

LSDA/cc-pVTZ for aCCH

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


Differences greater than 5 are in the 5 bin. Differences less than -1 are in the -1 bin.

histogram chart 10
histogram chart 8
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
-1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5 5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH3CH2SH ethanethiol -0.6
Most positive difference CHF2CHF2 1,1,2,2-tetrafluoroethane 3.8