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	hartrees
Energy at 0K	-156.284550
Energy at 298.15K	-156.286849
Nuclear repulsion energy	250.530424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1305	1272	0.00
2	A_1g	719	700	0.00
3	A_1g	320	311	0.00
4	A_1u	54	53	0.00
5	A_2u	1019	993	265.97
6	A_2u	624	608	47.09
7	E_g	1124	1095	0.00
7	E_g	1124	1095	0.00
8	E_g	553	538	0.00
8	E_g	552	538	0.00
9	E_g	335	327	0.00
9	E_g	335	327	0.00
10	E_u	1132	1103	470.83
10	E_u	1132	1103	470.83
11	E_u	455	444	8.15
11	E_u	455	444	8.15
12	E_u	200	195	4.67
12	E_u	200	195	4.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.786
C2	0.000	0.000	-0.786
F3	0.000	1.306	1.266
F4	-1.131	-0.653	1.266
F5	1.131	-0.653	1.266
F6	0.000	-1.306	-1.266
F7	-1.131	0.653	-1.266
F8	1.131	0.653	-1.266

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5717	1.3920	1.3920	1.3920	2.4326	2.4326	2.4326
C2	1.5717		2.4326	2.4326	2.4326	1.3920	1.3920	1.3920
F3	1.3920	2.4326		2.2629	2.2629	3.6387	2.8494	2.8494
F4	1.3920	2.4326	2.2629		2.2629	2.8494	2.8494	3.6387
F5	1.3920	2.4326	2.2629	2.2629		2.8494	3.6387	2.8494
F6	2.4326	1.3920	3.6387	2.8494	2.8494		2.2629	2.2629
F7	2.4326	1.3920	2.8494	2.8494	3.6387	2.2629		2.2629
F8	2.4326	1.3920	2.8494	3.6387	2.8494	2.2629	2.2629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.183	C1	C2	F7	110.183
C1	C2	F8	110.183	C2	C1	F3	110.183
C2	C1	F4	110.183	C2	C1	F5	110.183
F3	C1	F4	108.750	F3	C1	F5	108.750
F4	C1	F5	108.750	F6	C2	F7	108.750
F6	C2	F8	108.750	F7	C2	F8	108.750

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: B3LYP/CEP-121G

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	0.306
2	C	0.306
3	F	-0.102
4	F	-0.102
5	F	-0.102
6	F	-0.102
7	F	-0.102
8	F	-0.102

	x	y	z
x	3.995	0.000	0.000
y	0.000	3.995	-0.000
z	0.000	-0.000	3.539

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)