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 110.9 111.1 -0.2
CH3CCl3 Ethane, 1,1,1-trichloro- 110.4 108.5 1.9
CH2Cl2 Methylene chloride 112.2 112.2 0.0
CH3CHCl2 Ethane, 1,1-dichloro- 112.0 109.4 2.6
CH2CCl2 Ethene, 1,1-dichloro- 114.5 113.8 0.7
CCl2O Phosgene 111.9 113.0 -1.1
CBrCl3 Methane, bromotrichloro- 109.7 109.4 0.3
CFCl3 Trichloromonofluoromethane 110.5 111.3 -0.8
CF2Cl2 difluorodichloromethane 112.6 112.9 -0.4
CF2CCl2 difluorodichloroethylene 119.0 116.7 2.3
C2Cl4 Tetrachloroethylene 115.7 113.6 2.1
CH3CCl2CH3 Propane, 2,2-dichloro- 108.3 107.0 1.3
CCl2 dichloromethylene 109.2 109.4 -0.2

HF/6-31G for aClCCl

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


Differences greater than 4.5 are in the 4.5 bin. Differences less than -1.5 are in the -1.5 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
-1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CCl2O Phosgene -1.1
Most positive difference CH3CHCl2 Ethane, 1,1-dichloro- 2.6