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
CF2CCl2 difluorodichloroethylene 120.5 120.9 -0.4
ClCOClCO Oxalyl chloride 111.7 112.5 -0.8
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 117.5 -0.3
CH2ClCCCl 1,3-dichloropropyne 112.1 112.2 -0.1
CH2ClCCCl 1,3-dichloropropyne 176.6 177.6 -1.0
C2H2ClF 1-chloro-1-fluoroethylene 126.3 125.7 0.6

QCISD(T)=FULL/6-31G* for aCCCl

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


Differences greater than 1.4 are in the 1.4 bin. Differences less than -1 are in the -1 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
-1 -0.8 -0.6 -0.4 -0.2 0 0.2 0.4 0.6 0.8 1 1.2 1.4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2ClCCCl 1,3-dichloropropyne -1.0
Most positive difference C2H2ClF 1-chloro-1-fluoroethylene 0.6