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	hartrees
Energy at 0K	-672.637254
Energy at 298.15K	-672.640500
Nuclear repulsion energy	471.192277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1591	1446	0.00
2	A_1g	896	814	0.00
3	A_1g	379	345	0.00
4	A_1u	78	71	0.00
5	A_2u	1237	1124	365.11
6	A_2u	790	718	49.08
7	E_g	1404	1276	0.00
7	E_g	1404	1276	0.00
8	E_g	682	620	0.00
8	E_g	682	620	0.00
9	E_g	421	382	0.00
9	E_g	421	382	0.00
10	E_u	1412	1283	620.81
10	E_u	1412	1283	620.81
11	E_u	576	523	6.96
11	E_u	576	523	6.96
12	E_u	236	214	3.08
12	E_u	236	214	3.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
C2	0.000	0.000	-0.769
F3	0.000	1.224	1.210
F4	-1.060	-0.612	1.210
F5	1.060	-0.612	1.210
F6	0.000	-1.224	-1.210
F7	-1.060	0.612	-1.210
F8	1.060	0.612	-1.210

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5385	1.3015	1.3015	1.3015	2.3276	2.3276	2.3276
C2	1.5385		2.3276	2.3276	2.3276	1.3015	1.3015	1.3015
F3	1.3015	2.3276		2.1209	2.1209	3.4433	2.7126	2.7126
F4	1.3015	2.3276	2.1209		2.1209	2.7126	2.7126	3.4433
F5	1.3015	2.3276	2.1209	2.1209		2.7126	3.4433	2.7126
F6	2.3276	1.3015	3.4433	2.7126	2.7126		2.1209	2.1209
F7	2.3276	1.3015	2.7126	2.7126	3.4433	2.1209		2.1209
F8	2.3276	1.3015	2.7126	3.4433	2.7126	2.1209	2.1209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.806	C1	C2	F7	109.806
C1	C2	F8	109.806	C2	C1	F3	109.806
C2	C1	F4	109.806	C2	C1	F5	109.806
F3	C1	F4	109.134	F3	C1	F5	109.134
F4	C1	F5	109.134	F6	C2	F7	109.134
F6	C2	F8	109.134	F7	C2	F8	109.134

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	1.756
2	C	1.756
3	F	-0.585
4	F	-0.585
5	F	-0.585
6	F	-0.585
7	F	-0.585
8	F	-0.585

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)