return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

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- 110.4 109.1 1.3
CH2Cl2 Methylene chloride 112.2 112.5 -0.3
CH3CHCl2 Ethane, 1,1-dichloro- 112.0 110.3 1.7
CH2CCl2 Ethene, 1,1-dichloro- 114.5 116.5 -2.0
CCl2O Phosgene 111.9 111.2 0.7
CBrCl3 Methane, bromotrichloro- 109.7 109.6 0.1
CFCl3 Trichloromonofluoromethane 110.5 110.1 0.4
CF2Cl2 difluorodichloromethane 112.6 111.6 0.9
CF2CCl2 difluorodichloroethylene 119.0 117.9 1.1
C2Cl4 Tetrachloroethylene 115.7 119.9 -4.2
CH3CCl2CH3 Propane, 2,2-dichloro- 108.3 108.6 -0.3
CCl2 dichloromethylene 109.2 108.7 0.5

MP2/Def2TZVPP for aClCCl

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


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

  Species Name Difference (degrees)
Most negative difference C2Cl4 Tetrachloroethylene -4.2
Most positive difference CH3CHCl2 Ethane, 1,1-dichloro- 1.7