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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3CH2Cl Ethyl chloride 111.0 111.1 -0.1
C2H3Cl Ethene, chloro- 122.3 123.0 -0.7
CH3CHClCH3 Propane, 2-chloro- 109.4 109.0 0.4
CH3CHCl2 Ethane, 1,1-dichloro- 111.0 110.6 0.4
CH2CCl2 Ethene, 1,1-dichloro- 122.8 121.7 1.0
CH3COCl Acetyl Chloride 111.6 111.2 0.4
CF2CCl2 difluorodichloroethylene 120.5 120.9 -0.4
ClCOClCO Oxalyl chloride 111.7 111.9 -0.2
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 117.2 0.0
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 124.2 123.4 0.8
CH3CCl2CH3 Propane, 2,2-dichloro- 108.9 108.9 0.0
CH2ClCCCl 1,3-dichloropropyne 112.1 111.8 0.3
CH2ClCCCl 1,3-dichloropropyne 176.6 179.9 -3.3
C2H2ClF 1-chloro-1-fluoroethylene 126.3 124.8 1.5
C3H5Cl 1-chloro-1-propene(Z) 125.2 126.3 -1.1
C3H5Cl 1-chloro-1-propene(E) 121.9 122.1 -0.2

CCSD=FULL/6-31G(2df,p) for aCCCl

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


Differences greater than 2.5 are in the 2.5 bin. Differences less than -3.5 are in the -3.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2ClCCCl 1,3-dichloropropyne -3.3
Most positive difference C2H2ClF 1-chloro-1-fluoroethylene 1.5