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
C3F6 hexafluoropropene 123.9 122.3 1.6
C3F6 hexafluoropropene 120.0 126.8 -6.8
C3F6 hexafluoropropene 110.3 111.2 -0.9
CH3CHFCH3 2-Fluoropropane 108.1 107.4 0.7
CH3CF3 Ethane, 1,1,1-trifluoro- 111.9 111.8 0.1
CH2FCH2CH3 1-Fluoropropane 110.0 109.8 0.2
CH3COF Acetyl fluoride 110.3 110.1 0.2
C4F6 perfluorobutadiene 124.5 122.5 2.0
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 122.1 122.6 -0.5
C2H2F2 Ethene, 1,2-difluoro-, (E)- 119.3 120.0 -0.7
C2H2ClF 1-chloro-1-fluoroethylene 121.8 123.7 -1.9
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 5 are in the 5 bin. Differences less than -7 are in the -7 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 histogram chart histogram chart histogram chart
-7 -6 -5 -4 -3 -2 -1 0 1 2 3 4 5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference C3F6 hexafluoropropene -6.8
Most positive difference C4F6 perfluorobutadiene 2.0