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	hartrees
Energy at 0K	-156.470825
Energy at 298.15K	-156.473447
Nuclear repulsion energy	257.186170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1395	1352	0.00
2	A_1g	789	765	0.00
3	A_1g	335	325	0.00
4	A_1u	59	57	0.00
5	A_2u	1093	1060	298.16
6	A_2u	693	672	37.47
7	E_g	1219	1182	0.00
7	E_g	1219	1182	0.00
8	E_g	598	579	0.00
8	E_g	598	579	0.00
9	E_g	365	354	0.00
9	E_g	365	354	0.00
10	E_u	1229	1191	573.64
10	E_u	1229	1191	573.62
11	E_u	503	488	4.16
11	E_u	503	488	4.16
12	E_u	210	203	2.98
12	E_u	210	203	2.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.785
C2	0.000	0.000	-0.785
F3	0.000	1.266	1.244
F4	-1.097	-0.633	1.244
F5	1.097	-0.633	1.244
F6	0.000	-1.266	-1.244
F7	-1.097	0.633	-1.244
F8	1.097	0.633	-1.244

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5700	1.3467	1.3467	1.3467	2.3913	2.3913	2.3913
C2	1.5700		2.3913	2.3913	2.3913	1.3467	1.3467	1.3467
F3	1.3467	2.3913		2.1931	2.1931	3.5495	2.7908	2.7908
F4	1.3467	2.3913	2.1931		2.1931	2.7908	2.7908	3.5495
F5	1.3467	2.3913	2.1931	2.1931		2.7908	3.5495	2.7908
F6	2.3913	1.3467	3.5495	2.7908	2.7908		2.1931	2.1931
F7	2.3913	1.3467	2.7908	2.7908	3.5495	2.1931		2.1931
F8	2.3913	1.3467	2.7908	3.5495	2.7908	2.1931	2.1931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.906	C1	C2	F7	109.906
C1	C2	F8	109.906	C2	C1	F3	109.906
C2	C1	F4	109.906	C2	C1	F5	109.906
F3	C1	F4	109.033	F3	C1	F5	109.033
F4	C1	F5	109.033	F6	C2	F7	109.033
F6	C2	F8	109.033	F7	C2	F8	109.033

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	0.524
2	C	0.524
3	F	-0.175
4	F	-0.175
5	F	-0.175
6	F	-0.175
7	F	-0.175
8	F	-0.175

	x	y	z
x	4.021	0.000	0.000
y	0.000	4.021	-0.000
z	0.000	-0.000	3.982

<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)