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	hartrees
Energy at 0K	-674.954130
Energy at 298.15K	-674.956962
HF Energy	-674.954130
Nuclear repulsion energy	464.031640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1432	1376	0.00
2	A_1g	821	789	0.00
3	A_1g	348	335	0.00
4	A_1u	68	65	0.00
5	A_2u	1135	1091	284.78
6	A_2u	721	693	36.49
7	E_g	1252	1204	0.00
7	E_g	1252	1203	0.00
8	E_g	622	597	0.00
8	E_g	622	597	0.00
9	E_g	380	366	0.00
9	E_g	380	366	0.00
10	E_u	1270	1221	556.78
10	E_u	1270	1221	556.81
11	E_u	525	504	4.02
11	E_u	525	504	4.02
12	E_u	214	205	2.49
12	E_u	214	205	2.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.773
C2	0.000	0.000	-0.773
F3	0.000	1.248	1.222
F4	-1.081	-0.624	1.222
F5	1.081	-0.624	1.222
F6	0.000	-1.248	-1.222
F7	-1.081	0.624	-1.222
F8	1.081	0.624	-1.222

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5453	1.3261	1.3261	1.3261	2.3528	2.3528	2.3528
C2	1.5453		2.3528	2.3528	2.3528	1.3261	1.3261	1.3261
F3	1.3261	2.3528		2.1610	2.1610	3.4929	2.7441	2.7441
F4	1.3261	2.3528	2.1610		2.1610	2.7441	2.7441	3.4929
F5	1.3261	2.3528	2.1610	2.1610		2.7441	3.4929	2.7441
F6	2.3528	1.3261	3.4929	2.7441	2.7441		2.1610	2.1610
F7	2.3528	1.3261	2.7441	2.7441	3.4929	2.1610		2.1610
F8	2.3528	1.3261	2.7441	3.4929	2.7441	2.1610	2.1610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.808	C1	C2	F7	109.808
C1	C2	F8	109.808	C2	C1	F3	109.808
C2	C1	F4	109.808	C2	C1	F5	109.808
F3	C1	F4	109.133	F3	C1	F5	109.133
F4	C1	F5	109.133	F6	C2	F7	109.133
F6	C2	F8	109.133	F7	C2	F8	109.133

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: HSEh1PBE/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	0.412
2	C	0.412
3	F	-0.137
4	F	-0.137
5	F	-0.137
6	F	-0.137
7	F	-0.137
8	F	-0.137

	x	y	z
x	4.049	0.000	0.000
y	0.000	4.049	-0.000
z	0.000	-0.000	3.963

<r²>	197.570
(<r²>)^1/2	14.056

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)