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

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Species Name Experimental Angle Calculated Angle Difference
CH2CHF Ethene, fluoro- 120.8 122.1 -1.3
CH3CHF2 Ethane, 1,1-difluoro- 110.7 109.7 1.0
CH2CF2 Ethene, 1,1-difluoro- 124.7 125.0 -0.3
CF3COOH trifluoroacetic acid 109.5 110.4 -0.9
C2F6 hexafluoroethane 109.5 109.7 -0.2
C3F8 perfluoropropane 109.3 109.0 0.4
CF2CCl2 difluorodichloroethylene 124.0 123.9 0.1
C3F6 hexafluoropropene 123.9 122.4 1.5
C3F6 hexafluoropropene 120.0 127.3 -7.3
C3F6 hexafluoropropene 110.3 111.6 -1.3
C2H5F fluoroethane 109.7 109.4 0.3
C2HF3 Trifluoroethylene 123.1 122.6 0.5
C2HF3 Trifluoroethylene 124.0 124.9 -0.9
C2HF3 Trifluoroethylene 120.0 120.0 -0.0
CHF2CHF2 1,1,2,2-tetrafluoroethane 108.5 108.2 0.3
CHF2CHF2 1,1,2,2-tetrafluoroethane 110.1 108.8 1.3
C6F6 hexafluorobenzene 120.0 120.0 0.0
CH3CHFCH3 2-Fluoropropane 108.1 107.8 0.3
CH3CF3 Ethane, 1,1,1-trifluoro- 111.9 111.6 0.3
F2CCCF2 tetrafluoroallene 125.8 125.3 0.4
CH3COF Acetyl fluoride 110.3 110.1 0.2
C2H4F2 1,2-difluoroethane 110.6 109.7 0.9
C4F6 perfluorobutadiene 121.0 118.6 2.4
CH2CHCH2F Allyl Fluoride 111.7 111.0 0.7
CH2CHCH2F Allyl Fluoride 110.9 121.2 -10.3
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 122.1 122.2 -0.1
C2H2F2 Ethene, 1,2-difluoro-, (E)- 119.3 119.9 -0.6
C2H2ClF 1-chloro-1-fluoroethylene 121.8 122.3 -0.6
HCCF Fluoroacetylene 180.0 180.0 0.0

MP2=FULL/6-31G** 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 25
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 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 -10.3
Most positive difference C4F6 perfluorobutadiene 2.4