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
CH3CH2Cl Ethyl chloride 111.0 111.1 -0.0
C2H3Cl Ethene, chloro- 122.3 123.1 -0.8
CH2ClCHCl2 1,1,2-trichloroethane 106.4 108.1 -1.7
CH2ClCHCl2 1,1,2-trichloroethane 107.9 111.0 -3.1
CH2ClCH2Cl Ethane, 1,2-dichloro- 109.0 109.1 -0.1
CH2ClCHO chloroacetaldehyde 110.4 110.7 -0.3
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 117.1 0.1
CH2ClCH2CH3 Propane, 1-chloro- 111.3 111.6 -0.3
CH2ClCH2CH3 Propane, 1-chloro- 112.2 111.6 0.6
CH3CCl2CH3 Propane, 2,2-dichloro- 108.9 108.8 0.1
CH3CHClCH3 Propane, 2-chloro- 109.4 109.2 0.2

M06-2X/6-311+G(3df,2p) for aCCCl

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


Differences greater than 2.5 are in the 2.5 bin. Differences less than -3.5 are in the -3.5 bin.

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

  Species Name Difference (degrees)
Most negative difference CH2ClCHCl2 1,1,2-trichloroethane -3.1
Most positive difference CH2ClCH2CH3 Propane, 1-chloro- 0.6