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
CH3CCl3 Ethane, 1,1,1-trichloro- 110.4 109.4 1.0
CH2Cl2 Methylene chloride 112.2 113.1 -0.9
CH3CHCl2 Ethane, 1,1-dichloro- 112.0 110.9 1.1
CH2CCl2 Ethene, 1,1-dichloro- 114.5 115.0 -0.5
CCl2O Phosgene 111.9 112.2 -0.3
CBrCl3 Methane, bromotrichloro- 109.7 109.7 0.0
CFCl3 Trichloromonofluoromethane 110.5 110.9 -0.4
CF2Cl2 difluorodichloromethane 112.6 112.2 0.4
CF2CCl2 difluorodichloroethylene 119.0 118.2 0.8
C2Cl4 Tetrachloroethylene 115.7 115.5 0.2
CH3CCl2CH3 Propane, 2,2-dichloro- 108.3 108.8 -0.5
CCl2 dichloromethylene 109.2 110.3 -1.1

MP2=FULL/6-311G* for aClCCl

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


Differences greater than 1.2 are in the 1.2 bin. Differences less than -1.2 are in the -1.2 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 histogram chart histogram chart histogram chart histogram chart
-1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.6 0.8 1 1.2
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CCl2 dichloromethylene -1.1
Most positive difference CH3CHCl2 Ethane, 1,1-dichloro- 1.1