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
CH3CH2Cl Ethyl chloride 111.0 111.4 -0.4
C2H3Cl Ethene, chloro- 122.3 123.1 -0.8
CF2CCl2 difluorodichloroethylene 120.5 120.9 -0.4
ClCOClCO Oxalyl chloride 111.7 112.6 -0.9
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 117.6 -0.4
CH2ClCCCl 1,3-dichloropropyne 112.1 112.3 -0.2
CH2ClCCCl 1,3-dichloropropyne 176.6 177.0 -0.4
C2H2ClF 1-chloro-1-fluoroethylene 126.3 125.7 0.6

CCSD(T)/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
histogram chart 0 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 ClCOClCO Oxalyl chloride -0.9
Most positive difference C2H2ClF 1-chloro-1-fluoroethylene 0.6