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- 120.8 123.3 -2.5
CH3CHF2 Ethane, 1,1-difluoro- 110.7 109.3 1.4
CF3COOH trifluoroacetic acid 109.5 109.3 0.2
C2F6 hexafluoroethane 109.5 109.8 -0.3
C3F8 perfluoropropane 109.3 109.5 -0.1
CF2CCl2 difluorodichloroethylene 124.0 123.9 0.1
C3F6 hexafluoropropene 123.9 122.4 1.5
C3F6 hexafluoropropene 120.0 124.7 -4.7
C3F6 hexafluoropropene 110.3 111.3 -1.0
C2H5F fluoroethane 109.7 109.3 0.4
C2HF3 Trifluoroethylene 123.1 122.3 0.8
C2HF3 Trifluoroethylene 124.0 125.6 -1.6
C2HF3 Trifluoroethylene 120.0 122.2 -2.2
CHF2CHF2 1,1,2,2-tetrafluoroethane 108.5 108.0 0.5
CHF2CHF2 1,1,2,2-tetrafluoroethane 110.1 109.1 1.0
C6F6 hexafluorobenzene 120.0 120.0 -0.0
CH3CHFCH3 2-Fluoropropane 108.1 108.1 0.1
F2CCCF2 tetrafluoroallene 125.8 125.9 -0.1
C2H4F2 1,2-difluoroethane 110.6 110.1 0.5
C4F6 perfluorobutadiene 124.5 122.8 1.7
CH2CHCH2F Allyl Fluoride 111.7 110.4 1.3
CH2CHCH2F Allyl Fluoride 110.9 122.3 -11.4
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 122.1 124.3 -2.2
C2H2F2 Ethene, 1,2-difluoro-, (E)- 119.3 121.1 -1.8
C2H2ClF 1-chloro-1-fluoroethylene 121.8 124.0 -2.2
HCCF Fluoroacetylene 180.0 180.0 0.0

mPW1PW91/3-21G* 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 14
histogram chart 12 histogram chart
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart 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
-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 -11.4
Most positive difference C4F6 perfluorobutadiene 1.7