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Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C3F6 (hexafluoropropene)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.08532 0.04186 0.03293
Rotational Constants from 1979Low/Geo:189-196
Calculated rotational constants for C3F6 (hexafluoropropene).

Point Group Cs

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCC 1.329 1 2 1979Low/Geo:189-196 held equal to rC-F
rCC 1.513 2 3 1979Low/Geo:189-196
rCF 1.329 1 4 1979Low/Geo:189-196 held equal to rC=C
aCCC 127.8 1 2 3 1979Low/Geo:189-196
aCCF 123.9 2 1 4 1979Low/Geo:189-196
aCCF 120 1 2 3 1979Low/Geo:189-196
aCCF 110.3 2 3 7 1979Low/Geo:189-196
picture of hexafluoropropene

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C=C 1
C-C 1
C-F 6

Atom x (Å) y (Å) z (Å)
C1 -1.4143 -0.1435 0.0000
C2 -0.2427 0.4818 0.0000
C3 1.1375 -0.1341 0.0000
F4 -2.5855 0.4788 0.0000
F5 -1.5493 -1.4629 0.0000
F6 -0.1983 1.8145 0.0000
F7 1.0467 -1.4563 0.0000
F8 1.8074 0.2484 1.0777
F9 1.8074 0.2484 -1.0777

Atom - Atom Distances (Å)

  C1 C2 C3 F4 F5 F6 F7 F8 F9
C11.32802.55181.32631.32632.30482.78923.41973.4197
C21.32801.51132.34292.34281.33342.32782.32782.3278
C32.55181.51133.77312.99742.36241.32531.32531.3253
F41.32632.34293.77312.20092.73554.11554.52904.5290
F51.32632.34282.99742.20093.54492.59593.91883.9188
F62.30481.33342.36242.73553.54493.49972.76352.7635
F72.78922.32781.32534.11552.59593.49972.15552.1555
F83.41972.32781.32534.52903.91882.76352.15552.1555
F93.41972.32781.32534.52903.91882.76352.15552.1555

Calculated geometries for C3F6 (hexafluoropropene).
References
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squib reference DOI
1979Low/Geo:189-196 AH Lowrey, C George, P D'Antonio, J Karle "An Electron Diffraction Investigation of the Structure of Hexafluoropropene Combined with Infrared and Microwave Spectrscopy" J. Mol. Struct. 53 (1979) 189-196 10.1016/0022-2860(79)80341-5

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