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	hartrees
Energy at 0K	-675.352035
Energy at 298.15K	-675.354884
HF Energy	-675.352035
Nuclear repulsion energy	463.615469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1427	1364	0.00
2	A_1g	820	784	0.00
3	A_1g	349	334	0.00
4	A_1u	66	63	0.00
5	A_2u	1134	1084	296.30
6	A_2u	724	692	36.82
7	E_g	1252	1197	0.00
7	E_g	1252	1197	0.00
8	E_g	623	595	0.00
8	E_g	623	595	0.00
9	E_g	382	365	0.00
9	E_g	382	365	0.00
10	E_u	1268	1213	570.90
10	E_u	1268	1213	571.06
11	E_u	527	504	4.13
11	E_u	527	504	4.13
12	E_u	218	208	2.58
12	E_u	218	208	2.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.769
C2	0.000	0.000	-0.769
F3	0.000	1.256	1.206
F4	-1.088	-0.628	1.206
F5	1.088	-0.628	1.206
F6	0.000	-1.256	-1.206
F7	-1.088	0.628	-1.206
F8	1.088	0.628	-1.206

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5373	1.3301	1.3301	1.3301	2.3400	2.3400	2.3400
C2	1.5373		2.3400	2.3400	2.3400	1.3301	1.3301	1.3301
F3	1.3301	2.3400		2.1759	2.1759	3.4823	2.7188	2.7188
F4	1.3301	2.3400	2.1759		2.1759	2.7188	2.7188	3.4823
F5	1.3301	2.3400	2.1759	2.1759		2.7188	3.4823	2.7188
F6	2.3400	1.3301	3.4823	2.7188	2.7188		2.1759	2.1759
F7	2.3400	1.3301	2.7188	2.7188	3.4823	2.1759		2.1759
F8	2.3400	1.3301	2.7188	3.4823	2.7188	2.1759	2.1759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.179	C1	C2	F7	109.179
C1	C2	F8	109.179	C2	C1	F3	109.179
C2	C1	F4	109.179	C2	C1	F5	109.179
F3	C1	F4	109.761	F3	C1	F5	109.761
F4	C1	F5	109.761	F6	C2	F7	109.761
F6	C2	F8	109.761	F7	C2	F8	109.761

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: wB97X-D/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	0.424
2	C	0.424
3	F	-0.141
4	F	-0.141
5	F	-0.141
6	F	-0.141
7	F	-0.141
8	F	-0.141

	x	y	z
x	4.053	0.000	0.000
y	0.000	4.052	-0.001
z	0.000	-0.001	3.970

<r²>	198.033
(<r²>)^1/2	14.072

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)