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	hartrees
Energy at 0K	-674.826063
Energy at 298.15K	-674.828581
Nuclear repulsion energy	457.640320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1339	1325	0.00
2	A_1g	771	763	0.00
3	A_1g	332	328	0.00
4	A_1u	51	50	0.00
5	A_2u	1068	1057	294.29
6	A_2u	681	674	30.92
7	E_g	1165	1152	0.00
7	E_g	1165	1152	0.00
8	E_g	586	580	0.00
8	E_g	586	580	0.00
9	E_g	360	356	0.00
9	E_g	360	356	0.00
10	E_u	1181	1169	567.49
10	E_u	1181	1169	567.54
11	E_u	497	492	2.77
11	E_u	497	492	2.77
12	E_u	203	201	2.71
12	E_u	203	201	2.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
C2	0.000	0.000	-0.779
F3	0.000	1.266	1.238
F4	-1.097	-0.633	1.238
F5	1.097	-0.633	1.238
F6	0.000	-1.266	-1.238
F7	-1.097	0.633	-1.238
F8	1.097	0.633	-1.238

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5571	1.3468	1.3468	1.3468	2.3808	2.3808	2.3808
C2	1.5571		2.3808	2.3808	2.3808	1.3468	1.3468	1.3468
F3	1.3468	2.3808		2.1930	2.1930	3.5411	2.7803	2.7803
F4	1.3468	2.3808	2.1930		2.1930	2.7803	2.7803	3.5411
F5	1.3468	2.3808	2.1930	2.1930		2.7803	3.5411	2.7803
F6	2.3808	1.3468	3.5411	2.7803	2.7803		2.1930	2.1930
F7	2.3808	1.3468	2.7803	2.7803	3.5411	2.1930		2.1930
F8	2.3808	1.3468	2.7803	3.5411	2.7803	2.1930	2.1930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.931	C1	C2	F7	109.931
C1	C2	F8	109.931	C2	C1	F3	109.931
C2	C1	F4	109.931	C2	C1	F5	109.931
F3	C1	F4	109.008	F3	C1	F5	109.008
F4	C1	F5	109.008	F6	C2	F7	109.008
F6	C2	F8	109.008	F7	C2	F8	109.008

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: PBEPBE/6-311G*

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	0.467
2	C	0.467
3	F	-0.156
4	F	-0.156
5	F	-0.156
6	F	-0.156
7	F	-0.156
8	F	-0.156

	x	y	z
x	3.750	0.000	0.000
y	0.000	3.750	-0.000
z	0.000	-0.000	3.553

<r²>	202.354
(<r²>)^1/2	14.225

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)