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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- 108.5 110.1 -1.5
C2H3Cl Ethene, chloro- 122.3 123.2 -0.9
CH3CHCl2 Ethane, 1,1-dichloro- 111.0 111.0 0.0
CH2CCl2 Ethene, 1,1-dichloro- 122.8 122.9 -0.1
CH3COCl Acetyl Chloride 111.6 112.4 -0.8
CH3CHClCH2CH3 Butane, 2-chloro- 112.4 108.7 3.7
CH2ClCHClCH3 Propane, 1,2-dichloro- 111.2 110.9 0.3
CH2ClCHClCH3 Propane, 1,2-dichloro- 108.0 106.2 1.8
CH2ClCHClCH3 Propane, 1,2-dichloro- 109.7 109.5 0.2
CF2CCl2 difluorodichloroethylene 120.5 121.2 -0.7
ClCOClCO Oxalyl chloride 111.7 112.9 -1.2
C3H5ClO Oxirane, (chloromethyl)- 108.9 110.3 -1.4
C2Cl4 Tetrachloroethylene 122.2 122.8 -0.6
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 124.2 125.6 -1.4
CH2ClCH2CH3 Propane, 1-chloro- 111.3 111.7 -0.4
CH2ClCH2CH3 Propane, 1-chloro- 112.2 111.7 0.5
C6H4Cl2 1,3-dichlorobenzene 118.9 119.0 -0.1
CH3CCl2CH3 Propane, 2,2-dichloro- 108.9 108.8 0.1
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 111.5 112.4 -0.9
CH2ClCCCl 1,3-dichloropropyne 112.1 112.1 0.1
CH2ClCCCl 1,3-dichloropropyne 176.6 179.8 -3.2
C2H2ClF 1-chloro-1-fluoroethylene 126.3 125.4 0.9
C2Cl2 dichloroacetylene 180.0 180.0 0.0
C4H6O Furan, 2,5-dihydro- 109.3 109.7 -0.4
CH2CHCHClCH3 1-Butene, 3-chloro- 109.9 108.8 1.1
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 108.0 107.3 0.7
CHClCHCl Ethene, 1,2-dichloro-, (E)- 123.8 121.6 2.2
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 117.4 -0.2
CH2ClCH2CH2CH3 Butane, 1-chloro- 110.8 111.6 -0.8
C6H5Cl chlorobenzene 119.8 119.4 0.4
CH2ClCHO chloroacetaldehyde 110.4 110.7 -0.3
CHClCCl2 Trichloroethylene 122.5 124.6 -2.1
CHClCCl2 Trichloroethylene 124.4 124.9 -0.5
CHClCCl2 Trichloroethylene 120.1 120.0 0.1
CH3CHClCH3 Propane, 2-chloro- 109.4 109.3 0.1
CH3CH2Cl Ethyl chloride 111.0 111.5 -0.4
C3H5Cl 1-chloro-1-propene(E) 121.9 123.1 -1.2
C3H5Cl 1-chloro-1-propene(Z) 125.2 124.8 0.4

HF/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 18
histogram chart 16 histogram chart
histogram chart 14 histogram chart
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 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 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- 3.7