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
CH2Cl2 Methylene chloride 112.2 112.9 -0.7
CF2Cl2 difluorodichloromethane 112.6 108.7 3.8
CF2CCl2 difluorodichloroethylene 119.0 118.3 0.7
CH3CCl2CH3 Propane, 2,2-dichloro- 108.3 108.7 -0.4

B2PLYP=FULL/STO-3G 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 0 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 -0.7
Most positive difference CF2Cl2 difluorodichloromethane 3.8