National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C2F6 (hexafluoroethane)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.09549 0.06185 0.06185
Rotational Constants from JANAF
Calculated rotational constants for C2F6 (hexafluoroethane).

Point Group D3d

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
rCF 1.320 1 3 JANAF
rCC 1.560 1 2 JANAF
aCCF 109.5 1 2 6 JANAF
picture of hexafluoroethane

Bond descriptions


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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.7800
C2 0.0000 0.0000 -0.7800
F3 0.0000 1.2443 1.2206
F4 -1.0776 -0.6221 1.2206
F5 1.0776 -0.6221 1.2206
F6 0.0000 -1.2443 -1.2206
F7 -1.0776 0.6221 -1.2206
F8 1.0776 0.6221 -1.2206

Atom - Atom Distances (Å)

  C1 C2 F3 F4 F5 F6 F7 F8
C11.56001.32001.32001.32002.35602.35602.3560
C21.56002.35602.35602.35601.32001.32001.3200
F31.32002.35602.15522.15523.48612.74012.7401
F41.32002.35602.15522.15522.74012.74013.4861
F51.32002.35602.15522.15522.74013.48612.7401
F62.35601.32003.48612.74012.74012.15522.1552
F72.35601.32002.74012.74013.48612.15522.1552
F82.35601.32002.74013.48612.74012.15522.1552

Calculated geometries for C2F6 (hexafluoroethane).
References
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squib reference DOI
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  

Got a better number? Please email us at cccbdb@nist.gov


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