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	hartrees
Energy at 0K	-675.283524
Energy at 298.15K	-675.286317
Nuclear repulsion energy	462.802183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1410	1356	0.00
2	A_1g	812	781	0.00
3	A_1g	345	331	0.00
4	A_1u	68	65	0.00
5	A_2u	1123	1080	285.61
6	A_2u	716	688	35.25
7	E_g	1235	1187	0.00
7	E_g	1234	1187	0.00
8	E_g	616	592	0.00
8	E_g	616	592	0.00
9	E_g	377	363	0.00
9	E_g	377	363	0.00
10	E_u	1251	1203	556.83
10	E_u	1251	1203	556.84
11	E_u	521	501	3.74
11	E_u	521	501	3.74
12	E_u	212	204	2.43
12	E_u	212	204	2.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
C2	0.000	0.000	-0.775
F3	0.000	1.250	1.226
F4	-1.083	-0.625	1.226
F5	1.083	-0.625	1.226
F6	0.000	-1.250	-1.226
F7	-1.083	0.625	-1.226
F8	1.083	0.625	-1.226

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5504	1.3293	1.3293	1.3293	2.3600	2.3600	2.3600
C2	1.5504		2.3600	2.3600	2.3600	1.3293	1.3293	1.3293
F3	1.3293	2.3600		2.1656	2.1656	3.5028	2.7531	2.7531
F4	1.3293	2.3600	2.1656		2.1656	2.7531	2.7531	3.5028
F5	1.3293	2.3600	2.1656	2.1656		2.7531	3.5028	2.7531
F6	2.3600	1.3293	3.5028	2.7531	2.7531		2.1656	2.1656
F7	2.3600	1.3293	2.7531	2.7531	3.5028	2.1656		2.1656
F8	2.3600	1.3293	2.7531	3.5028	2.7531	2.1656	2.1656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.844	C1	C2	F7	109.844
C1	C2	F8	109.844	C2	C1	F3	109.844
C2	C1	F4	109.844	C2	C1	F5	109.844
F3	C1	F4	109.096	F3	C1	F5	109.096
F4	C1	F5	109.096	F6	C2	F7	109.096
F6	C2	F8	109.096	F7	C2	F8	109.096

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: B3PW91/cc-pVTZ

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	0.420
2	C	0.420
3	F	-0.140
4	F	-0.140
5	F	-0.140
6	F	-0.140
7	F	-0.140
8	F	-0.140

	x	y	z
x	4.089	0.000	0.000
y	0.000	4.089	-0.000
z	0.000	-0.000	4.002

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)