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- 120.8 122.4 -1.6
CH3CHF2 Ethane, 1,1-difluoro- 110.7 110.1 0.6
CF3COOH trifluoroacetic acid 109.5 110.3 -0.8
CF2CCl2 difluorodichloroethylene 124.0 124.0 -0.0
C3F6 hexafluoropropene 123.9 122.5 1.4
C3F6 hexafluoropropene 120.0 127.2 -7.2
C3F6 hexafluoropropene 110.3 111.9 -1.6
CHF2CHF2 1,1,2,2-tetrafluoroethane 108.5 108.7 -0.2
CHF2CHF2 1,1,2,2-tetrafluoroethane 110.1 108.5 1.6
CH3CHFCH3 2-Fluoropropane 108.1 108.0 0.1
F2CCCF2 tetrafluoroallene 125.8 125.4 0.4
C2H4F2 1,2-difluoroethane 110.6 110.7 -0.1
C4F6 perfluorobutadiene 121.0 118.5 2.5
CH2CHCH2F Allyl Fluoride 111.7 111.7 0.0
CH2CHCH2F Allyl Fluoride 110.9 121.3 -10.4
C2H2ClF 1-chloro-1-fluoroethylene 121.8 123.2 -1.5
HCCF Fluoroacetylene 180.0 180.0 0.0

HSEh1PBE/6-311G** 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 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart 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 -10.4
Most positive difference C4F6 perfluorobutadiene 2.5