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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18 10 26 16 25

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Species Name Experimental Angle Calculated Angle Difference
CH2CHF Ethene, fluoro- 120.8 122.4 -1.6
CH3CHF2 Ethane, 1,1-difluoro- 110.7 110.4 0.3
CH2CF2 Ethene, 1,1-difluoro- 124.7 124.3 0.4
CF3COOH trifluoroacetic acid 109.5 111.0 -1.5
C2F6 hexafluoroethane 109.5 110.0 -0.5
C3F8 perfluoropropane 109.3 109.2 0.1
CF2CCl2 difluorodichloroethylene 124.0 124.5 -0.5
C2F4 Tetrafluoroethylene 123.8 120.9 2.9
C3F6 hexafluoropropene 123.9 122.8 1.1
C3F6 hexafluoropropene 120.0 127.7 -7.7
C3F6 hexafluoropropene 110.3 112.0 -1.7
C2H5F fluoroethane 109.7 109.9 -0.2
CF3CN Acetonitrile, trifluoro- 109.7 110.4 -0.6
C2HF3 Trifluoroethylene 123.1 123.6 -0.5
C2HF3 Trifluoroethylene 124.0 125.4 -1.4
C2HF3 Trifluoroethylene 120.0 120.4 -0.4
CHF2CHF2 1,1,2,2-tetrafluoroethane 108.5 109.0 -0.5
CHF2CHF2 1,1,2,2-tetrafluoroethane 110.1 107.7 2.4
C6F6 hexafluorobenzene 120.0 120.0 -0.0
CH3CHFCH3 2-Fluoropropane 108.1 108.2 -0.1
CH3CF3 Ethane, 1,1,1-trifluoro- 111.9 109.6 2.3
F2CCCF2 tetrafluoroallene 125.8 125.3 0.5
CH3COF Acetyl fluoride 110.3 111.1 -0.8
C2H4F2 1,2-difluoroethane 110.6 110.5 0.1
C4F6 perfluorobutadiene 121.0 118.7 2.3
CH2CHCH2F Allyl Fluoride 111.7 111.9 -0.2
CH2CHCH2F Allyl Fluoride 110.9 120.9 -10.0
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 122.1 122.7 -0.6
C2H2F2 Ethene, 1,2-difluoro-, (E)- 119.3 120.3 -1.0
HCCF Fluoroacetylene 180.0 180.0 0.0

HF/Def2TZVPP for aCCF

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


Differences greater than 14 are in the 14 bin. Differences less than -10 are in the -10 bin.

histogram chart 18
histogram chart 16 histogram chart
histogram chart 14 histogram chart
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
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-10 -8 -6 -4 -2 0 2 4 6 8 10 12 14
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference CH2CHCH2F Allyl Fluoride -10.0
Most positive difference C2F4 Tetrafluoroethylene 2.9