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
CH2CHF Ethene, fluoro- 120.8 121.7 -0.9
CH3CHF2 Ethane, 1,1-difluoro- 110.7 110.2 0.5
CF3COOH trifluoroacetic acid 109.5 110.4 -0.9
CF2CCl2 difluorodichloroethylene 124.0 124.2 -0.2
C3F6 hexafluoropropene 123.9 122.5 1.4
C3F6 hexafluoropropene 120.0 127.6 -7.6
C3F6 hexafluoropropene 110.3 111.8 -1.5
CHF2CHF2 1,1,2,2-tetrafluoroethane 108.5 108.7 -0.2
CHF2CHF2 1,1,2,2-tetrafluoroethane 110.1 108.3 1.8
CH3CHFCH3 2-Fluoropropane 108.1 108.2 -0.0
C2H4F2 1,2-difluoroethane 110.6 110.6 -0.0
C4F6 perfluorobutadiene 124.5 122.7 1.8
CH2CHCH2F Allyl Fluoride 111.7 122.9 -11.2
CH2CHCH2F Allyl Fluoride 110.9 110.1 0.8
C2H2ClF 1-chloro-1-fluoroethylene 121.8 122.4 -0.6
HCCF Fluoroacetylene 180.0 180.0 0.0

CCSD(T)=FULL/TZVP for aCCF

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


Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 bin.

histogram chart 10
histogram chart 8 histogram chart
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
-12 -10 -8 -6 -4 -2 0 2 4 6 8 10 12
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHCH2F Allyl Fluoride -11.2
Most positive difference C4F6 perfluorobutadiene 1.8