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- 109.4 109.3 0.1
CF2CCl2 difluorodichloroethylene 120.5 121.0 -0.5
ClCOClCO Oxalyl chloride 111.7 112.4 -0.7
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 117.3 -0.1
CH3CCl2CH3 Propane, 2,2-dichloro- 108.9 108.7 0.2
CH2ClCCCl 1,3-dichloropropyne 112.1 112.5 -0.3
CH2ClCCCl 1,3-dichloropropyne 176.6 179.7 -3.1
C2H2ClF 1-chloro-1-fluoroethylene 126.3 126.3 -0.0

B2PLYP=FULLultrafine/6-31+G** 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 histogram chart
histogram chart 0 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 CH3CCl2CH3 Propane, 2,2-dichloro- 0.2