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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3CHClCH3 Propane, 2-chloro- 109.4 108.8 0.6
CF2CCl2 difluorodichloroethylene 120.5 121.0 -0.5
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 117.2 0.0
CH2ClCCCl 1,3-dichloropropyne 112.1 111.5 0.6
CH2ClCCCl 1,3-dichloropropyne 176.6 177.9 -1.3
C2H2ClF 1-chloro-1-fluoroethylene 126.3 126.1 0.2

QCISD(T)/aug-cc-pVDZ for aCCCl

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


Differences greater than 1 are in the 1 bin. Differences less than -1.4 are in the -1.4 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-1.4 -1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.6 0.8 1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2ClCCCl 1,3-dichloropropyne -1.3
Most positive difference CH2ClCCCl 1,3-dichloropropyne 0.6