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	hartrees
Energy at 0K	-669.657298
Energy at 298.15K	-669.659865
HF Energy	-668.737304
Nuclear repulsion energy	453.614105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_1g	1369	1328
2	A_1g	756	733
3	A_1g	339	329
4	A_1u	59	57
5	A_2u	1121	1087
6	A_2u	654	634
7	E_g	1281	1243
7	E_g	1281	1243
8	E_g	596	578
8	E_g	596	578
9	E_g	358	347
9	E_g	358	347
10	E_u	1308	1269
10	E_u	1308	1269
11	E_u	493	478
11	E_u	493	478
12	E_u	200	194
12	E_u	200	194

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
F3	0.000	1.292	1.226
F4	-1.119	-0.646	1.226
F5	1.119	-0.646	1.226
F6	0.000	-1.292	-1.226
F7	-1.119	0.646	-1.226
F8	1.119	0.646	-1.226

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5270	1.3718	1.3718	1.3718	2.3718	2.3718	2.3718
C2	1.5270		2.3718	2.3718	2.3718	1.3718	1.3718	1.3718
F3	1.3718	2.3718		2.2371	2.2371	3.5613	2.7709	2.7709
F4	1.3718	2.3718	2.2371		2.2371	2.7709	2.7709	3.5613
F5	1.3718	2.3718	2.2371	2.2371		2.7709	3.5613	2.7709
F6	2.3718	1.3718	3.5613	2.7709	2.7709		2.2371	2.2371
F7	2.3718	1.3718	2.7709	2.7709	3.5613	2.2371		2.2371
F8	2.3718	1.3718	2.7709	3.5613	2.7709	2.2371	2.2371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.690	C1	C2	F7	109.690
C1	C2	F8	109.690	C2	C1	F3	109.690
C2	C1	F4	109.690	C2	C1	F5	109.690
F3	C1	F4	109.252	F3	C1	F5	109.252
F4	C1	F5	109.252	F6	C2	F7	109.252
F6	C2	F8	109.252	F7	C2	F8	109.252

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: MP4/3-21G

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	1.060
2	C	1.060
3	F	-0.353
4	F	-0.353
5	F	-0.353
6	F	-0.353
7	F	-0.353
8	F	-0.353

<r²>	204.971
(<r²>)^1/2	14.317

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: MP4/3-21G

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)