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
CH3CHClCH3 Propane, 2-chloro- 109.4 109.0 0.4
CF2CCl2 difluorodichloroethylene 120.5 120.9 -0.4
ClCOClCO Oxalyl chloride 111.7 111.9 -0.2
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 117.7 -0.5
CH3CCl2CH3 Propane, 2,2-dichloro- 108.9 108.8 0.1
CH2ClCCCl 1,3-dichloropropyne 112.1 111.5 0.6
CH2ClCCCl 1,3-dichloropropyne 176.6 179.7 -3.1
C2H2ClF 1-chloro-1-fluoroethylene 126.3 125.1 1.2

wB97X-D/CEP-31G* for aCCCl

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


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

  Species Name Difference (degrees)
Most negative difference CH2ClCCCl 1,3-dichloropropyne -3.1
Most positive difference C2H2ClF 1-chloro-1-fluoroethylene 1.2