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18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
CH3CCl3 Ethane, 1,1,1-trichloro- 108.5 109.8 -1.3
CH3CH2Cl Ethyl chloride 111.0 110.8 0.2
C2H3Cl Ethene, chloro- 122.3 123.0 -0.7
CH3CHClCH3 Propane, 2-chloro- 109.4 109.0 0.4
CH3CHCl2 Ethane, 1,1-dichloro- 111.0 110.4 0.6
CH2CCl2 Ethene, 1,1-dichloro- 122.8 121.7 1.0
CH3COCl Acetyl Chloride 111.6 110.8 0.8
CH3CHClCH2CH3 Butane, 2-chloro- 112.4 108.6 3.8
CH2ClCHCl2 1,1,2-trichloroethane 106.4 108.4 -2.0
CH2ClCHCl2 1,1,2-trichloroethane 107.9 111.0 -3.1
CF2CCl2 difluorodichloroethylene 120.5 120.8 -0.3
ClCOClCO Oxalyl chloride 111.7 111.5 0.2
CH2ClCHO chloroacetaldehyde 110.4 110.2 0.2
C6H5Cl chlorobenzene 119.8 119.3 0.5
CH2ClCH2CH2CH3 Butane, 1-chloro- 110.8 111.2 -0.4
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 117.2 0.0
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 124.2 122.9 1.3
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 108.0 109.2 -1.2
CH2ClCH2CH3 Propane, 1-chloro- 111.3 111.6 -0.3
CH2ClCH2CH3 Propane, 1-chloro- 112.2 111.6 0.6
C6H4Cl2 1,3-dichlorobenzene 118.9 119.0 -0.1
CH3CCl2CH3 Propane, 2,2-dichloro- 108.9 108.7 0.2
CH2ClCCCl 1,3-dichloropropyne 112.1 111.7 0.5
CH2ClCCCl 1,3-dichloropropyne 176.6 179.8 -3.2
C4H6O Furan, 2,5-dihydro- 109.3 109.6 -0.3
C2H2ClF 1-chloro-1-fluoroethylene 126.3 125.2 1.1
C2Cl2 dichloroacetylene 180.0 180.0 0.0
C3H5Cl 1-chloro-1-propene(Z) 125.2 126.1 -0.9
C3H5Cl 1-chloro-1-propene(E) 121.9 122.3 -0.4

MP2=FULL/cc-pVTZ for aCCCl

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


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 bin.

histogram chart 14
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart 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 histogram chart
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2ClCCCl 1,3-dichloropropyne -3.2
Most positive difference CH3CHClCH2CH3 Butane, 2-chloro- 3.8