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
CF3COOH trifluoroacetic acid 109.5 109.9 -0.4
CF2CCl2 difluorodichloroethylene 124.0 123.6 0.4
C3F6 hexafluoropropene 123.9 122.2 1.7
C3F6 hexafluoropropene 120.0 125.9 -5.9
C3F6 hexafluoropropene 110.3 111.1 -0.8
CHF2CHF2 1,1,2,2-tetrafluoroethane 108.5 108.4 0.1
CHF2CHF2 1,1,2,2-tetrafluoroethane 110.1 109.2 0.9
CH3CHFCH3 2-Fluoropropane 108.1 108.2 -0.0
CH3CF3 Ethane, 1,1,1-trifluoro- 111.9 111.5 0.4
CH2FCH2CH3 1-Fluoropropane 110.0 110.5 -0.5
CH3COF Acetyl fluoride 110.3 110.4 -0.1
C4F6 perfluorobutadiene 124.5 122.4 2.1
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 122.1 122.3 -0.2
C2H2F2 Ethene, 1,2-difluoro-, (E)- 119.3 120.6 -1.3
C2H2ClF 1-chloro-1-fluoroethylene 121.8 123.3 -1.6
HCCF Fluoroacetylene 180.0 180.0 0.0

LSDA/6-31G** for aCCF

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


Differences greater than 6 are in the 6 bin. Differences less than -6 are in the -6 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-6 -5 -4 -3 -2 -1 0 1 2 3 4 5 6
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3F6 hexafluoropropene -5.9
Most positive difference C4F6 perfluorobutadiene 2.1