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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- 108.5 110.4 -1.8
CH3CH2Cl Ethyl chloride 111.0 108.9 2.1
C2H3Cl Ethene, chloro- 122.3 121.2 1.1
CH3CHClCH3 Propane, 2-chloro- 109.4 107.0 2.4
CH3CHCl2 Ethane, 1,1-dichloro- 111.0 109.7 1.3
CH2CCl2 Ethene, 1,1-dichloro- 122.8 123.3 -0.6
CH3COCl Acetyl Chloride 111.6 106.5 5.1
CH3CHClCH2CH3 Butane, 2-chloro- 112.4 106.8 5.6
CH2ClCHClCH3 Propane, 1,2-dichloro- 111.2 107.3 3.9
CH2ClCHClCH3 Propane, 1,2-dichloro- 108.0 103.4 4.6
CH2ClCHClCH3 Propane, 1,2-dichloro- 109.7 108.4 1.3
CH2ClCHCl2 1,1,2-trichloroethane 106.4 106.5 -0.1
CH2ClCHCl2 1,1,2-trichloroethane 107.9 108.5 -0.6
CHClCCl2 Trichloroethylene 120.1 120.6 -0.5
CHClCCl2 Trichloroethylene 124.4 124.1 0.3
CHClCCl2 Trichloroethylene 122.5 121.6 0.9
CF2CCl2 difluorodichloroethylene 120.5 120.6 -0.1
ClCOClCO Oxalyl chloride 111.7 107.3 4.4
C3H5Cl3 Propane, 1,2,3-trichloro- 110.7 116.8 -6.1
C3H5Cl3 Propane, 1,2,3-trichloro- 110.4 106.4 4.0
C3H5ClO Oxirane, (chloromethyl)- 108.9 108.2 0.7
CH2ClCH2Cl Ethane, 1,2-dichloro- 109.0 106.3 2.7
C6H5Cl chlorobenzene 119.8 118.8 1.0
CH2ClCH2CH2CH3 Butane, 1-chloro- 110.8 109.6 1.2
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 115.3 1.9
C2Cl4 Tetrachloroethylene 122.2 122.2 -0.1
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 124.2 122.6 1.6
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 124.2 122.6 1.6
CHClCHCl Ethene, 1,2-dichloro-, (E)- 123.8 119.5 4.3
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 108.0 105.9 2.1
CH2ClCH2CH3 Propane, 1-chloro- 111.3 109.6 1.7
CH2ClCH2CH3 Propane, 1-chloro- 112.2 109.6 2.6
C6H4Cl2 1,3-dichlorobenzene 118.9 118.5 0.4
CH2CHCHClCH3 1-Butene, 3-chloro- 109.9 110.1 -0.2
CH3CCl2CH3 Propane, 2,2-dichloro- 108.9 108.3 0.6
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 111.5 109.8 1.7
CH2ClCCCl 1,3-dichloropropyne 112.1 110.9 1.2
CH2ClCCCl 1,3-dichloropropyne 176.6 179.8 -3.2
C4H6O Furan, 2,5-dihydro- 109.3 110.0 -0.7
C2H2ClF 1-chloro-1-fluoroethylene 126.3 121.1 5.2
C2Cl2 dichloroacetylene 180.0 180.0 0.0
C3H5Cl 1-chloro-1-propene(Z) 125.2 121.5 3.7
C3H5Cl 1-chloro-1-propene(E) 121.9 121.3 0.6

SVWN/3-21G for aCCCl

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


Differences greater than 5 are in the 5 bin. Differences less than -7 are in the -7 bin.

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

  Species Name Difference (degrees)
Most negative difference C3H5Cl3 Propane, 1,2,3-trichloro- -6.1
Most positive difference CH3CHClCH2CH3 Butane, 2-chloro- 5.6