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- 109.4 109.1 0.3
CF2CCl2 difluorodichloroethylene 120.5 120.9 -0.4
ClCOClCO Oxalyl chloride 111.7 108.9 2.8
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 117.2 116.3 0.9
CH3CCl2CH3 Propane, 2,2-dichloro- 108.9 108.5 0.4
CH2ClCCCl 1,3-dichloropropyne 112.1 111.8 0.4
CH2ClCCCl 1,3-dichloropropyne 176.6 179.9 -3.3
C2H2ClF 1-chloro-1-fluoroethylene 126.3 121.3 5.0

TPSSh/STO-3G for aCCCl

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


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 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
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2ClCCCl 1,3-dichloropropyne -3.3
Most positive difference C2H2ClF 1-chloro-1-fluoroethylene 5.0