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- 120.8 121.9 -1.1
CH3CHF2 Ethane, 1,1-difluoro- 110.7 109.8 0.9
CH2CF2 Ethene, 1,1-difluoro- 124.7 124.0 0.7
CF2CCl2 difluorodichloroethylene 124.0 124.1 -0.1
C3F6 hexafluoropropene 123.9 122.5 1.4
C3F6 hexafluoropropene 120.0 127.5 -7.5
C3F6 hexafluoropropene 110.3 111.6 -1.3
C2H5F fluoroethane 109.7 109.8 -0.1
CHF2CHF2 1,1,2,2-tetrafluoroethane 108.5 108.2 0.3
CHF2CHF2 1,1,2,2-tetrafluoroethane 110.1 108.6 1.5
CH3CHFCH3 2-Fluoropropane 108.1 107.7 0.4
F2CCCF2 tetrafluoroallene 125.8 125.1 0.6
CH3COF Acetyl fluoride 110.3 110.4 -0.1
C2H4F2 1,2-difluoroethane 110.6 109.5 1.1
CH2CHCH2F Allyl Fluoride 111.7 111.0 0.7
CH2CHCH2F Allyl Fluoride 110.9 121.3 -10.4
C2H2ClF 1-chloro-1-fluoroethylene 121.8 122.3 -0.6
HCCF Fluoroacetylene 180.0 180.0 0.0

CCSD=FULL/6-31G* for aCCF

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


Differences greater than 1 are in the 1 bin. Differences less than -11 are in the -11 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-11 -10 -9 -8 -7 -6 -5 -4 -3 -2 -1 0 1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHCH2F Allyl Fluoride -10.4
Most positive difference CHF2CHF2 1,1,2,2-tetrafluoroethane 1.5