CCCBDB listing of experimental data page 2

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Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A'	3002		1996Elt/Gui:111-126					CH stretch
2	A'	1392							CH bend
3	A'	1310							CF₃ a-str
4	A'	1199							CF₃ s-stretch
5	A'	1142							CF₂ s-str
6	A'	868							CC stretch
7	A'	727							CF₂ wag
8	A'	578							CF₂ sciss
9	A'	523							CF₃ s-bend
10	A'	364							CF₃ rock
11	A'	250							CF₂ wag
12	A"	1358							CH bend
13	A"	1225							CF₃ a-str
14	A"	1146							CF₂ a-str
15	A"	592							CF₃ a-bend
16	A"	420							CF₃ rock
17	A"	208							CF₂ twist
18	A"	75							torsion

Bond Type	Count
C-C	1
H-C	1
C-F	5

Atom 1	Atom 2
C1	C2
C1	F3
C1	F4
C1	F5
C2	F6
C2	F7
C2	H8

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True				1.563	1991Mey/Mor:3860	± 0.005 DT	C_s	2	3

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True						C_s	2	3

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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squib	reference	DOI
1967Tip/Bri:1606	AB Tipton, CO Britt, JE Boggs "Microwave Spectrum, Structure, and Barrier to Internal Rotation of Pentafluoroethane" J. Chem. Phys. 1967, 46(5) , 1606	10.1063/1.1840912
1989Gri/Har:1575	WJ Griffiths, FM Harris "Double Ionization Energies of the Fluoroethane Molecules C2H5F, CH3CHF2, CH2FCHF2, CH3CF3, CHF2CF3 and C2F6 measured by Double-charge=transfer Spectroscopy" J. Chem. Soc. Faraday Trans 2, 1989, 85(9), 1575-1584	10.1039/F29898501575
1991Mey/Mor:3860	CW Meyer, G Morrison "Dipole Moments of Seven Partially Halogenated Ethane Refrigerants" J. Phys. Chem. 1991, 95, 3860-3866	10.1021/j100162a077
1996Elt/Gui:111-126	S Eltayeb, GA Guirgis, AR Fanning, JR Durig "Raman and Far-Infrared Spectra, Barriers to Internal Rotation and Ab Initio Calculations of CF3CF2X, where X = H, C1, Br, and I" J. RAMAN SPECT. 27, 111-126 (1996)	10.1002/(SICI)1097-4555(199602)27:2<111::AID-JRS935>3.0.CO;2-Q
2015Tha/Wu:144302	AJ Thakkar, T Wu "How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?" J. Chem. Phys. 143, 144302 (2015)	10.1063/1.4932594

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Experimental data for CF3CHF2 (pentafluoroethane)

Experimental data for CF₃CHF₂ (pentafluoroethane)