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
CF2CCl2 difluorodichloroethylene 124.0 124.1 -0.1
C3F6 hexafluoropropene 123.9 122.6 1.3
C3F6 hexafluoropropene 120.0 127.0 -7.0
C3F6 hexafluoropropene 110.3 111.7 -1.4
CH3CHFCH3 2-Fluoropropane 108.1 108.3 -0.2
CH2FCH2CH3 1-Fluoropropane 110.0 110.2 -0.2
F2CCCF2 tetrafluoroallene 125.8 125.2 0.6
C2H4F2 1,2-difluoroethane 107.4 108.4 -1.0
C2H4F2 1,2-difluoroethane 110.6 110.4 0.2
CH2CHCH2F Allyl Fluoride 111.7 111.4 0.3
CH2CHCH2F Allyl Fluoride 110.9 121.1 -10.2
C2H2ClF 1-chloro-1-fluoroethylene 121.8 123.0 -1.3

MP3=FULL/cc-pVDZ 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 4 histogram chart
histogram chart 2 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 -10.2
Most positive difference C3F6 hexafluoropropene 1.3