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	hartrees
Energy at 0K	-675.171161
Energy at 298.15K	-675.173980
HF Energy	-674.595486
Nuclear repulsion energy	462.855811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1431	1373	0.00
2	A_1g	811	778	0.00
3	A_1g	349	335	0.00
4	A_1u	67	65	0.00
5	A_2u	1125	1080	284.57
6	A_2u	716	687	35.04
7	E_g	1239	1189	0.00
7	E_g	1239	1189	0.00
8	E_g	619	594	0.00
8	E_g	619	594	0.00
9	E_g	380	364	0.00
9	E_g	380	364	0.00
10	E_u	1255	1204	546.61
10	E_u	1255	1204	546.68
11	E_u	523	501	4.09
11	E_u	522	501	4.09
12	E_u	215	207	2.66
12	E_u	215	207	2.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.766
C2	0.000	0.000	-0.766
F3	0.000	1.261	1.202
F4	-1.092	-0.631	1.202
F5	1.092	-0.631	1.202
F6	0.000	-1.261	-1.202
F7	-1.092	0.631	-1.202
F8	1.092	0.631	-1.202

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5322	1.3347	1.3347	1.3347	2.3379	2.3379	2.3379
C2	1.5322		2.3379	2.3379	2.3379	1.3347	1.3347	1.3347
F3	1.3347	2.3379		2.1848	2.1848	3.4853	2.7155	2.7155
F4	1.3347	2.3379	2.1848		2.1848	2.7155	2.7155	3.4853
F5	1.3347	2.3379	2.1848	2.1848		2.7155	3.4853	2.7155
F6	2.3379	1.3347	3.4853	2.7155	2.7155		2.1848	2.1848
F7	2.3379	1.3347	2.7155	2.7155	3.4853	2.1848		2.1848
F8	2.3379	1.3347	2.7155	3.4853	2.7155	2.1848	2.1848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.079	C1	C2	F7	109.079
C1	C2	F8	109.079	C2	C1	F3	109.079
C2	C1	F4	109.079	C2	C1	F5	109.079
F3	C1	F4	109.861	F3	C1	F5	109.861
F4	C1	F5	109.861	F6	C2	F7	109.861
F6	C2	F8	109.861	F7	C2	F8	109.861

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: B2PLYP/cc-pVTZ

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	0.520
2	C	0.520
3	F	-0.173
4	F	-0.173
5	F	-0.173
6	F	-0.173
7	F	-0.173
8	F	-0.173

<r²>	198.595
(<r²>)^1/2	14.092

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)