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Compare Angles

18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
CH3CCl3 Ethane, 1,1,1-trichloro- 108.5 110.0 -1.5
CH3CH2Cl Ethyl chloride 111.0 111.6 -0.6
C2H3Cl Ethene, chloro- 122.3 123.5 -1.2
CH3CHClCH3 Propane, 2-chloro- 109.4 109.0 0.4
CH3CHCl2 Ethane, 1,1-dichloro- 111.0 110.9 0.1
CH2CCl2 Ethene, 1,1-dichloro- 122.8 122.9 -0.1
CH3COCl Acetyl Chloride 111.6 111.0 0.6
CH3CHClCH2CH3 Butane, 2-chloro- 112.4 108.6 3.8
CH2ClCHClCH3 Propane, 1,2-dichloro- 111.2 110.6 0.6
CH2ClCHClCH3 Propane, 1,2-dichloro- 108.0 105.6 2.4
CH2ClCHClCH3 Propane, 1,2-dichloro- 109.7 109.7 -0.0
CH2ClCHCl2 1,1,2-trichloroethane 106.4 107.6 -1.2
CH2ClCHCl2 1,1,2-trichloroethane 107.9 111.5 -3.6
CHClCCl2 Trichloroethylene 120.1 119.9 0.2
CHClCCl2 Trichloroethylene 124.4 124.4 0.0
CHClCCl2 Trichloroethylene 122.5 124.3 -1.8
CF2CCl2 difluorodichloroethylene 120.5 121.0 -0.5
ClCOClCO Oxalyl chloride 111.7 111.0 0.7
C3H5Cl3 Propane, 1,2,3-trichloro- 110.7 113.0 -2.3
C3H5Cl3 Propane, 1,2,3-trichloro- 110.4 105.3 5.1
C3H5ClO Oxirane, (chloromethyl)- 108.9 110.7 -1.8
CH2ClCH2Cl Ethane, 1,2-dichloro- 109.0 109.1 -0.1
CH2ClCHO chloroacetaldehyde 110.4 111.7 -1.3
C6H5Cl chlorobenzene 119.8 119.3 0.5
CH2ClCH2CH2CH3 Butane, 1-chloro- 110.8 112.0 -1.2
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 117.1 0.1
C2Cl4 Tetrachloroethylene 122.2 122.4 -0.2
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 124.2 125.3 -1.1
CHClCHCl Ethene, 1,2-dichloro-, (E)- 123.8 121.6 2.2
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 108.0 106.8 1.2
CH2ClCH2CH3 Propane, 1-chloro- 111.3 112.5 -1.2
CH2ClCH2CH3 Propane, 1-chloro- 112.2 112.5 -0.3
C6H4Cl2 1,3-dichlorobenzene 118.9 118.8 0.1
CH2CHCHClCH3 1-Butene, 3-chloro- 109.9 108.4 1.5
CH3CCl2CH3 Propane, 2,2-dichloro- 108.9 108.6 0.3
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 111.5 112.3 -0.8
CH2ClCCCl 1,3-dichloropropyne 112.1 112.7 -0.5
CH2ClCCCl 1,3-dichloropropyne 176.6 179.7 -3.1
C2H2ClF 1-chloro-1-fluoroethylene 126.3 125.0 1.3
C2Cl2 dichloroacetylene 180.0 180.0 0.0
C3H5Cl 1-chloro-1-propene(Z) 125.2 124.3 0.9
C3H5Cl 1-chloro-1-propene(E) 121.9 123.4 -1.5

PBEPBE/6-311G** 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
histogram chart 8 histogram chart histogram chart
histogram chart 6 histogram chart histogram chart histogram chart
histogram chart 4 histogram chart histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart 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 CH2ClCHCl2 1,1,2-trichloroethane -3.6
Most positive difference C3H5Cl3 Propane, 1,2,3-trichloro- 5.1