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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- 109.4 108.2 1.2
CH2ClCHCl2 1,1,2-trichloroethane 106.4 107.9 -1.5
CH2ClCHCl2 1,1,2-trichloroethane 107.9 110.5 -2.6
CF2CCl2 difluorodichloroethylene 120.5 121.5 -1.0
ClCOClCO Oxalyl chloride 111.7 112.8 -1.1
CH2ClCHO chloroacetaldehyde 110.4 109.8 0.6
C6H5Cl chlorobenzene 119.8 119.1 0.7
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 116.7 0.5
CH2ClCH2CH3 Propane, 1-chloro- 111.3 110.8 0.5
CH2ClCH2CH3 Propane, 1-chloro- 112.2 110.8 1.4
C6H4Cl2 1,3-dichlorobenzene 118.9 118.7 0.2
CH3CCl2CH3 Propane, 2,2-dichloro- 108.9 108.5 0.4
CH2ClCCCl 1,3-dichloropropyne 112.1 111.6 0.5
CH2ClCCCl 1,3-dichloropropyne 176.6 178.8 -2.2
C4H6O Furan, 2,5-dihydro- 109.3 110.8 -1.5
C2H2ClF 1-chloro-1-fluoroethylene 126.3 126.1 0.2
C2Cl2 dichloroacetylene 180.0 180.0 0.0
C3H5Cl 1-chloro-1-propene(Z) 125.2 123.8 1.4
C3H5Cl 1-chloro-1-propene(E) 121.9 122.5 -0.6

QCISD/6-31G for aCCCl

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


Differences greater than 3 are in the 3 bin. Differences less than -3 are in the -3 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2ClCHCl2 1,1,2-trichloroethane -2.6
Most positive difference CH2ClCH2CH3 Propane, 1-chloro- 1.4