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	hartrees
Energy at 0K	-674.665211
Energy at 298.15K	-674.667695
Nuclear repulsion energy	457.164142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1352	1344	0.00
2	A_1g	769	764	0.00
3	A_1g	331	329	0.00
4	A_1u	40	39	0.00
5	A_2u	1071	1065	283.05
6	A_2u	677	673	31.16
7	E_g	1183	1176	0.00
7	E_g	1183	1176	0.00
8	E_g	584	581	0.00
8	E_g	584	581	0.00
9	E_g	355	353	0.00
9	E_g	355	353	0.00
10	E_u	1200	1193	549.84
10	E_u	1200	1193	549.89
11	E_u	495	492	2.84
11	E_u	495	492	2.84
12	E_u	197	196	2.53
12	E_u	197	196	2.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
C2	0.000	0.000	-0.778
F3	0.000	1.267	1.239
F4	-1.098	-0.634	1.239
F5	1.098	-0.634	1.239
F6	0.000	-1.267	-1.239
F7	-1.098	0.634	-1.239
F8	1.098	0.634	-1.239

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5555	1.3488	1.3488	1.3488	2.3821	2.3821	2.3821
C2	1.5555		2.3821	2.3821	2.3821	1.3488	1.3488	1.3488
F3	1.3488	2.3821		2.1952	2.1952	3.5450	2.7836	2.7836
F4	1.3488	2.3821	2.1952		2.1952	2.7836	2.7836	3.5450
F5	1.3488	2.3821	2.1952	2.1952		2.7836	3.5450	2.7836
F6	2.3821	1.3488	3.5450	2.7836	2.7836		2.1952	2.1952
F7	2.3821	1.3488	2.7836	2.7836	3.5450	2.1952		2.1952
F8	2.3821	1.3488	2.7836	3.5450	2.7836	2.1952	2.1952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	110.004	C1	C2	F7	110.004
C1	C2	F8	110.004	C2	C1	F3	110.004
C2	C1	F4	110.004	C2	C1	F5	110.004
F3	C1	F4	108.933	F3	C1	F5	108.933
F4	C1	F5	108.933	F6	C2	F7	108.933
F6	C2	F8	108.933	F7	C2	F8	108.933

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: PBEPBE/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	0.358
2	C	0.358
3	F	-0.119
4	F	-0.119
5	F	-0.119
6	F	-0.119
7	F	-0.119
8	F	-0.119

	x	y	z
x	3.605	0.000	0.000
y	0.000	3.605	-0.000
z	0.000	-0.000	3.431

<r²>	202.295
(<r²>)^1/2	14.223

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)