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	hartrees
Energy at 0K	-665.582129
Energy at 298.15K	-665.583642
Nuclear repulsion energy	435.974693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1161	1036	0.00
2	A₁'	745	665	0.00
3	A₁'	278	248	0.00
4	A₁"	12	11	0.00
5	A₂"	1060	946	151.77
6	A₂"	624	557	45.11
7	E'	1282	1144	204.44
7	E'	1282	1144	204.44
8	E'	444	396	4.88
8	E'	444	396	4.88
9	E'	158	141	0.71
9	E'	158	141	0.71
10	E"	1324	1182	0.00
10	E"	1324	1182	0.00
11	E"	536	478	0.00
11	E"	536	478	0.00
12	E"	314	281	0.00
12	E"	314	281	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.853
C2	0.000	0.000	-0.853
F3	0.000	1.317	1.324
F4	-1.141	-0.659	1.324
F5	1.141	-0.659	1.324
F6	0.000	1.317	-1.324
F7	1.141	-0.659	-1.324
F8	-1.141	-0.659	-1.324

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.7051	1.3990	1.3990	1.3990	2.5443	2.5443	2.5443
C2	1.7051		2.5443	2.5443	2.5443	1.3990	1.3990	1.3990
F3	1.3990	2.5443		2.2812	2.2812	2.6487	3.4956	3.4956
F4	1.3990	2.5443	2.2812		2.2812	3.4956	3.4956	2.6487
F5	1.3990	2.5443	2.2812	2.2812		3.4956	2.6487	3.4956
F6	2.5443	1.3990	2.6487	3.4956	3.4956		2.2812	2.2812
F7	2.5443	1.3990	3.4956	3.4956	2.6487	2.2812		2.2812
F8	2.5443	1.3990	3.4956	2.6487	3.4956	2.2812	2.2812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.708	C1	C2	F7	109.708
C1	C2	F8	109.708	C2	C1	F3	109.708
C2	C1	F4	109.708	C2	C1	F5	109.708
F3	C1	F4	109.233	F3	C1	F5	109.233
F4	C1	F5	109.233	F6	C2	F7	109.233
F6	C2	F8	109.233	F7	C2	F8	109.233

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: B3LYP/STO-3G

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	0.259
2	C	0.259
3	F	-0.086
4	F	-0.086
5	F	-0.086
6	F	-0.086
7	F	-0.086
8	F	-0.086

<r²>	219.290
(<r²>)^1/2	14.808

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)