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	hartrees
Energy at 0K	-674.620233
Energy at 298.15K	-674.622711
HF Energy	-674.620233
Nuclear repulsion energy	457.594230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1365	1343	0.00
2	A_1g	777	764	0.00
3	A_1g	333	327	0.00
4	A_1u	48	47	0.00
5	A_2u	1090	1072	261.65
6	A_2u	677	666	32.08
7	E_g	1209	1189	0.00
7	E_g	1209	1189	0.00
8	E_g	588	579	0.00
8	E_g	588	579	0.00
9	E_g	356	350	0.00
9	E_g	356	350	0.00
10	E_u	1222	1202	497.58
10	E_u	1222	1202	497.57
11	E_u	492	484	2.87
11	E_u	492	484	2.87
12	E_u	199	195	2.07
12	E_u	199	195	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
C2	0.000	0.000	-0.776
F3	0.000	1.268	1.234
F4	-1.098	-0.634	1.234
F5	1.098	-0.634	1.234
F6	0.000	-1.268	-1.234
F7	-1.098	0.634	-1.234
F8	1.098	0.634	-1.234

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5524	1.3485	1.3485	1.3485	2.3772	2.3772	2.3772
C2	1.5524		2.3772	2.3772	2.3772	1.3485	1.3485	1.3485
F3	1.3485	2.3772		2.1968	2.1968	3.5397	2.7755	2.7755
F4	1.3485	2.3772	2.1968		2.1968	2.7755	2.7755	3.5397
F5	1.3485	2.3772	2.1968	2.1968		2.7755	3.5397	2.7755
F6	2.3772	1.3485	3.5397	2.7755	2.7755		2.1968	2.1968
F7	2.3772	1.3485	2.7755	2.7755	3.5397	2.1968		2.1968
F8	2.3772	1.3485	2.7755	3.5397	2.7755	2.1968	2.1968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.862	C1	C2	F7	109.862
C1	C2	F8	109.862	C2	C1	F3	109.862
C2	C1	F4	109.862	C2	C1	F5	109.862
F3	C1	F4	109.078	F3	C1	F5	109.078
F4	C1	F5	109.078	F6	C2	F7	109.078
F6	C2	F8	109.078	F7	C2	F8	109.078

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: PBEPBEultrafine/6-31G*

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	0.640
2	C	0.640
3	F	-0.213
4	F	-0.213
5	F	-0.213
6	F	-0.213
7	F	-0.213
8	F	-0.213

<r²>	201.387
(<r²>)^1/2	14.191

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)