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	hartrees
Energy at 0K	-674.626614
Energy at 298.15K	-674.629319
HF Energy	-674.626614
Nuclear repulsion energy	463.454563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1463	1391	0.00
2	A_1g	823	782	0.00
3	A_1g	348	331	0.00
4	A_1u	48	45	0.00
5	A_2u	1153	1096	284.76
6	A_2u	714	678	39.54
7	E_g	1297	1233	0.00
7	E_g	1297	1233	0.00
8	E_g	620	589	0.00
8	E_g	620	589	0.00
9	E_g	376	357	0.00
9	E_g	376	357	0.00
10	E_u	1310	1244	529.32
10	E_u	1310	1244	529.34
11	E_u	518	492	4.66
11	E_u	518	492	4.66
12	E_u	205	195	2.50
12	E_u	205	195	2.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
C2	0.000	0.000	-0.769
F3	0.000	1.252	1.220
F4	-1.084	-0.626	1.220
F5	1.084	-0.626	1.220
F6	0.000	-1.252	-1.220
F7	-1.084	0.626	-1.220
F8	1.084	0.626	-1.220

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5387	1.3302	1.3302	1.3302	2.3501	2.3501	2.3501
C2	1.5387		2.3501	2.3501	2.3501	1.3302	1.3302	1.3302
F3	1.3302	2.3501		2.1678	2.1678	3.4953	2.7418	2.7418
F4	1.3302	2.3501	2.1678		2.1678	2.7418	2.7418	3.4953
F5	1.3302	2.3501	2.1678	2.1678		2.7418	3.4953	2.7418
F6	2.3501	1.3302	3.4953	2.7418	2.7418		2.1678	2.1678
F7	2.3501	1.3302	2.7418	2.7418	3.4953	2.1678		2.1678
F8	2.3501	1.3302	2.7418	3.4953	2.7418	2.1678	2.1678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.791	C1	C2	F7	109.791
C1	C2	F8	109.791	C2	C1	F3	109.791
C2	C1	F4	109.791	C2	C1	F5	109.791
F3	C1	F4	109.150	F3	C1	F5	109.150
F4	C1	F5	109.150	F6	C2	F7	109.150
F6	C2	F8	109.150	F7	C2	F8	109.150

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: PBE1PBE/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	0.742
2	C	0.742
3	F	-0.247
4	F	-0.247
5	F	-0.247
6	F	-0.247
7	F	-0.247
8	F	-0.247

	x	y	z
x	3.552	0.000	0.000
y	0.000	3.552	-0.000
z	0.000	-0.000	3.458

<r²>	197.143
(<r²>)^1/2	14.041

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)