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	hartrees
Energy at 0K	-675.111020
Energy at 298.15K	-675.113708
Nuclear repulsion energy	460.677343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1404	1354	0.00
2	A_1g	795	767	0.00
3	A_1g	341	328	0.00
4	A_1u	62	60	0.00
5	A_2u	1100	1061	273.76
6	A_2u	697	673	34.93
7	E_g	1210	1167	0.00
7	E_g	1210	1167	0.00
8	E_g	603	582	0.00
8	E_g	603	582	0.00
9	E_g	369	356	0.00
9	E_g	369	356	0.00
10	E_u	1230	1186	545.78
10	E_u	1229	1186	545.83
11	E_u	506	488	3.52
11	E_u	506	488	3.52
12	E_u	208	200	2.21
12	E_u	208	200	2.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
C2	0.000	0.000	-0.775
F3	0.000	1.257	1.230
F4	-1.089	-0.629	1.230
F5	1.089	-0.629	1.230
F6	0.000	-1.257	-1.230
F7	-1.089	0.629	-1.230
F8	1.089	0.629	-1.230

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5506	1.3371	1.3371	1.3371	2.3670	2.3670	2.3670
C2	1.5506		2.3670	2.3670	2.3670	1.3371	1.3371	1.3371
F3	1.3371	2.3670		2.1778	2.1778	3.5180	2.7629	2.7629
F4	1.3371	2.3670	2.1778		2.1778	2.7629	2.7629	3.5180
F5	1.3371	2.3670	2.1778	2.1778		2.7629	3.5180	2.7629
F6	2.3670	1.3371	3.5180	2.7629	2.7629		2.1778	2.1778
F7	2.3670	1.3371	2.7629	2.7629	3.5180	2.1778		2.1778
F8	2.3670	1.3371	2.7629	3.5180	2.7629	2.1778	2.1778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.888	C1	C2	F7	109.888
C1	C2	F8	109.888	C2	C1	F3	109.888
C2	C1	F4	109.888	C2	C1	F5	109.888
F3	C1	F4	109.052	F3	C1	F5	109.052
F4	C1	F5	109.052	F6	C2	F7	109.052
F6	C2	F8	109.052	F7	C2	F8	109.052

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: B3PW91/aug-cc-pVDZ

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	1.226
2	C	1.226
3	F	-0.409
4	F	-0.409
5	F	-0.409
6	F	-0.409
7	F	-0.409
8	F	-0.409

<r²>	200.400
(<r²>)^1/2	14.156

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)