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	hartrees
Energy at 0K	-674.620168
Energy at 298.15K	-674.622655
Nuclear repulsion energy	457.561812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1364	1345	0.00
2	A_1g	776	766	0.00
3	A_1g	333	328	0.00
4	A_1u	44	43	0.00
5	A_2u	1089	1074	261.81
6	A_2u	677	667	31.86
7	E_g	1208	1192	0.00
7	E_g	1208	1192	0.00
8	E_g	588	580	0.00
8	E_g	588	580	0.00
9	E_g	356	351	0.00
9	E_g	356	351	0.00
10	E_u	1221	1204	497.65
10	E_u	1221	1204	497.67
11	E_u	492	485	2.83
11	E_u	492	485	2.83
12	E_u	198	196	2.05
12	E_u	198	196	2.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
C2	0.000	0.000	-0.776
F3	0.000	1.269	1.234
F4	-1.099	-0.634	1.234
F5	1.099	-0.634	1.234
F6	0.000	-1.269	-1.234
F7	-1.099	0.634	-1.234
F8	1.099	0.634	-1.234

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5526	1.3487	1.3487	1.3487	2.3771	2.3771	2.3771
C2	1.5526		2.3771	2.3771	2.3771	1.3487	1.3487	1.3487
F3	1.3487	2.3771		2.1975	2.1975	3.5396	2.7748	2.7748
F4	1.3487	2.3771	2.1975		2.1975	2.7748	2.7748	3.5396
F5	1.3487	2.3771	2.1975	2.1975		2.7748	3.5396	2.7748
F6	2.3771	1.3487	3.5396	2.7748	2.7748		2.1975	2.1975
F7	2.3771	1.3487	2.7748	2.7748	3.5396	2.1975		2.1975
F8	2.3771	1.3487	2.7748	3.5396	2.7748	2.1975	2.1975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.833	C1	C2	F7	109.833
C1	C2	F8	109.833	C2	C1	F3	109.833
C2	C1	F4	109.833	C2	C1	F5	109.833
F3	C1	F4	109.107	F3	C1	F5	109.107
F4	C1	F5	109.107	F6	C2	F7	109.107
F6	C2	F8	109.107	F7	C2	F8	109.107

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: PBEPBE/6-31G**

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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Number	Element	Mulliken
1	C	0.640
2	C	0.640
3	F	-0.213
4	F	-0.213
5	F	-0.213
6	F	-0.213
7	F	-0.213
8	F	-0.213

	x	y	z
x	3.785	0.000	0.000
y	0.000	3.785	-0.000
z	0.000	-0.000	3.697

<r²>	201.382
(<r²>)^1/2	14.191

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)