return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH3CHClCH3 Propane, 2-chloro- 109.4 109.2 0.2
CF2CCl2 difluorodichloroethylene 120.5 121.1 -0.6
ClCOClCO Oxalyl chloride 111.7 112.5 -0.8
CH2ClCHO chloroacetaldehyde 110.4 110.7 -0.3
C6H5Cl chlorobenzene 119.8 119.4 0.4
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 117.5 -0.3
CH2ClCH2CH3 Propane, 1-chloro- 111.3 111.4 -0.1
CH2ClCH2CH3 Propane, 1-chloro- 112.2 111.4 0.8
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 112.1 112.1 0.0
CH2ClCCCl 1,3-dichloropropyne 176.6 177.5 -0.9
C4H6O Furan, 2,5-dihydro- 109.3 109.5 -0.2
C2H2ClF 1-chloro-1-fluoroethylene 126.3 125.1 1.2
C2Cl2 dichloroacetylene 180.0 180.0 0.0
CH2ClCHCl2 1,1,2-trichloroethane 107.9 111.4 -3.5
CH2ClCHCl2 1,1,2-trichloroethane 106.4 108.1 -1.7
C3H5Cl 1-chloro-1-propene(E) 121.9 122.9 -1.0
C3H5Cl 1-chloro-1-propene(Z) 125.2 124.5 0.7

CCD/6-311G* for aCCCl

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


Differences greater than 2 are in the 2 bin. Differences less than -4 are in the -4 bin.

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

  Species Name Difference (degrees)
Most negative difference CH2ClCHCl2 1,1,2-trichloroethane -3.5
Most positive difference C2H2ClF 1-chloro-1-fluoroethylene 1.2