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	hartrees
Energy at 0K	-675.199609
Energy at 298.15K	-675.202246
HF Energy	-675.199609
Nuclear repulsion energy	458.194554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1331	1313	0.00
2	A_1g	773	762	0.00
3	A_1g	333	328	0.00
4	A_1u	69	68	0.00
5	A_2u	1069	1054	285.79
6	A_2u	690	680	27.92
7	E_g	1159	1142	0.00
7	E_g	1158	1142	0.00
8	E_g	592	583	0.00
8	E_g	592	583	0.00
9	E_g	365	360	0.00
9	E_g	365	360	0.00
10	E_u	1175	1159	554.41
10	E_u	1175	1159	554.22
11	E_u	504	497	2.21
11	E_u	504	497	2.21
12	E_u	212	209	2.20
12	E_u	212	209	2.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.782
C2	0.000	0.000	-0.782
F3	0.000	1.263	1.239
F4	-1.093	-0.631	1.239
F5	1.093	-0.631	1.239
F6	0.000	-1.263	-1.239
F7	-1.093	0.631	-1.239
F8	1.093	0.631	-1.239

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5647	1.3427	1.3427	1.3427	2.3835	2.3835	2.3835
C2	1.5647		2.3835	2.3835	2.3835	1.3427	1.3427	1.3427
F3	1.3427	2.3835		2.1869	2.1869	3.5384	2.7816	2.7816
F4	1.3427	2.3835	2.1869		2.1869	2.7816	2.7816	3.5384
F5	1.3427	2.3835	2.1869	2.1869		2.7816	3.5384	2.7816
F6	2.3835	1.3427	3.5384	2.7816	2.7816		2.1869	2.1869
F7	2.3835	1.3427	2.7816	2.7816	3.5384	2.1869		2.1869
F8	2.3835	1.3427	2.7816	3.5384	2.7816	2.1869	2.1869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	108.992	C1	C2	F7	108.992
C1	C2	F8	108.992	C2	C1	F3	108.992
C2	C1	F4	108.992	C2	C1	F5	108.992
F3	C1	F4	109.946	F3	C1	F5	109.946
F4	C1	F5	109.946	F6	C2	F7	109.946
F6	C2	F8	109.946	F7	C2	F8	109.946

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: B97D3/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	0.402
2	C	0.402
3	F	-0.134
4	F	-0.134
5	F	-0.134
6	F	-0.134
7	F	-0.134
8	F	-0.134

	x	y	z
x	4.275	0.000	0.000
y	0.000	4.276	-0.000
z	0.000	-0.000	4.206

<r²>	202.001
(<r²>)^1/2	14.213

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)