return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
CH2CHF Ethene, fluoro- 120.8 122.1 -1.3
CH3CHF2 Ethane, 1,1-difluoro- 110.7 110.2 0.5
CF3COOH trifluoroacetic acid 109.5 110.7 -1.2
C3F8 perfluoropropane 109.3 108.7 0.6
CF2CCl2 difluorodichloroethylene 124.0 124.4 -0.4
C3F6 hexafluoropropene 123.9 122.8 1.1
C3F6 hexafluoropropene 120.0 128.0 -8.0
C3F6 hexafluoropropene 110.3 111.8 -1.5
CF3CN Acetonitrile, trifluoro- 109.7 110.1 -0.4
C2HF3 Trifluoroethylene 123.1 123.0 0.1
C2HF3 Trifluoroethylene 124.0 125.5 -1.5
C2HF3 Trifluoroethylene 120.0 120.5 -0.5
CHF2CHF2 1,1,2,2-tetrafluoroethane 108.5 108.5 -0.0
CHF2CHF2 1,1,2,2-tetrafluoroethane 110.1 108.0 2.1
C6F6 hexafluorobenzene 120.0 120.0 0.0
CH3CHFCH3 2-Fluoropropane 108.1 107.9 0.2
F2CCCF2 tetrafluoroallene 125.8 125.3 0.5
C2H4F2 1,2-difluoroethane 107.4 107.7 -0.3
C2H4F2 1,2-difluoroethane 110.6 111.3 -0.7
C4F6 perfluorobutadiene 121.0 118.6 2.4
CH2CHCH2F Allyl Fluoride 111.7 123.8 -12.1
CH2CHCH2F Allyl Fluoride 110.9 109.8 1.1
C2H2ClF 1-chloro-1-fluoroethylene 121.8 122.6 -0.9
HCCF Fluoroacetylene 180.0 180.0 0.0

HF/6-31+G** for aCCF

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


Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 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 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
-14 -12 -10 -8 -6 -4 -2 0 2 4 6 8 10
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHCH2F Allyl Fluoride -12.1
Most positive difference C4F6 perfluorobutadiene 2.4