CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-1343.90	5.00	kJ mol^-1	JANAF
Hfg(0K)	-1335.60	5.00	kJ mol^-1	JANAF
Entropy (298.15K)	332.18	0.80	J K^-1 mol^-1	JANAF
Integrated Heat Capacity (0 to 298.15K)	-20.25		kJ mol^-1	JANAF
Barrier to Internal Rotation	16.6		kJ mol^-1	JANAF	V3=16.6 +- 3 kJ mol^-1, Ired = 7.32E-39 gm cm²

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_1g	1420		1948Nie/Ric:67
2	A_1g	809		1948Nie/Ric:67
3	A_1g	349		1948Nie/Ric:67
4	A_1u	68		webbook
5	A_2u	1117		1948Nie/Ric:67
6	A_2u	714		1948Nie/Ric:67
7	E_g	1237		1948Nie/Ric:67
8	E_g	620		1948Nie/Ric:67
9	E_g	380		1948Nie/Ric:67
10	E_u	1251		1948Nie/Ric:67
11	E_u	523		1948Nie/Ric:67
12	E_u	216		1948Nie/Ric:67

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCF	1.320		1	3			JANAF
rCC	1.560		1	2			JANAF
aCCF	109.5		1	2	6		JANAF

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

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5600	1.3200	1.3200	1.3200	2.3560	2.3560	2.3560
C2	1.5600		2.3560	2.3560	2.3560	1.3200	1.3200	1.3200
F3	1.3200	2.3560		2.1552	2.1552	3.4861	2.7401	2.7401
F4	1.3200	2.3560	2.1552		2.1552	2.7401	2.7401	3.4861
F5	1.3200	2.3560	2.1552	2.1552		2.7401	3.4861	2.7401
F6	2.3560	1.3200	3.4861	2.7401	2.7401		2.1552	2.1552
F7	2.3560	1.3200	2.7401	2.7401	3.4861	2.1552		2.1552
F8	2.3560	1.3200	2.7401	3.4861	2.7401	2.1552	2.1552

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.500	C1	C2	F7	109.500
C1	C2	F8	109.500	C2	C1	F3	109.500
C2	C1	F4	109.500	C2	C1	F5	109.500
F3	C1	F4	109.442	F3	C1	F5	109.442
F4	C1	F5	109.442	F6	C2	F7	109.442
F6	C2	F8	109.442	F7	C2	F8	109.442

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_1g	D_3d	True	0.000	0.000	0.000	0.000			D_3d	0	1

squib	reference	DOI
1948Nie/Ric:67	JR Nielsen, CM Richards, HF McMurry "The Infrared Absorption Spectrum of Hexafluoroethane Gas" J. Chem. Phys. 16(1), 67, 1948	10.1063/1.1746659
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
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.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-F	6
C-C	1

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Experimental data for C2F6 (hexafluoroethane)

Experimental data for C₂F₆ (hexafluoroethane)