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
CH2Cl2 Methylene chloride 112.2 113.0 -0.8
CF2Cl2 difluorodichloromethane 112.6 112.2 0.3
CF2CCl2 difluorodichloroethylene 119.0 118.0 1.0
CH3CCl2CH3 Propane, 2,2-dichloro- 108.3 108.8 -0.5

CCSD=FULL/TZVP for aClCCl

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


Differences greater than 1.6 are in the 1.6 bin. Differences less than -0.8 are in the -0.8 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-0.8 -0.6 -0.4 -0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2Cl2 Methylene chloride -0.8
Most positive difference CF2CCl2 difluorodichloroethylene 1.0