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
CCl4 Carbon tetrachloride 109.5 109.5 -0.0
CHCl3 Chloroform 110.9 111.2 -0.3
CH2Cl2 Methylene chloride 112.2 113.1 -0.9
CH3CHCl2 Ethane, 1,1-dichloro- 112.0 110.3 1.7
CH2CCl2 Ethene, 1,1-dichloro- 114.5 114.1 0.4
CCl2O Phosgene 111.9 111.4 0.6
CF2Cl2 difluorodichloromethane 112.6 111.5 1.1
CF2CCl2 difluorodichloroethylene 119.0 118.2 0.8
CH3CCl2CH3 Propane, 2,2-dichloro- 108.3 107.9 0.4
CCl2 dichloromethylene 109.2 109.1 0.1

PBEPBE/aug-cc-pVTZ for aClCCl

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


Differences greater than 5 are in the 5 bin. Differences less than -1 are in the -1 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5 5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2Cl2 Methylene chloride -0.9
Most positive difference CH3CHCl2 Ethane, 1,1-dichloro- 1.7