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	hartrees
Energy at 0K	-675.361505
Energy at 298.15K	-675.364352
HF Energy	-675.361505
Nuclear repulsion energy	462.845989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1410	1347	0.00
2	A_1g	818	781	0.00
3	A_1g	349	334	0.00
4	A_1u	62	59	0.00
5	A_2u	1129	1078	327.50
6	A_2u	726	694	38.40
7	E_g	1249	1193	0.00
7	E_g	1249	1193	0.00
8	E_g	624	596	0.00
8	E_g	624	596	0.00
9	E_g	382	365	0.00
9	E_g	382	365	0.00
10	E_u	1261	1204	616.26
10	E_u	1261	1204	616.48
11	E_u	531	507	4.53
11	E_u	531	507	4.53
12	E_u	221	211	3.27
12	E_u	221	211	3.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
C2	0.000	0.000	-0.771
F3	0.000	1.258	1.207
F4	-1.089	-0.629	1.207
F5	1.089	-0.629	1.207
F6	0.000	-1.258	-1.207
F7	-1.089	0.629	-1.207
F8	1.089	0.629	-1.207

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5429	1.3312	1.3312	1.3312	2.3445	2.3445	2.3445
C2	1.5429		2.3445	2.3445	2.3445	1.3312	1.3312	1.3312
F3	1.3312	2.3445		2.1789	2.1789	3.4868	2.7222	2.7222
F4	1.3312	2.3445	2.1789		2.1789	2.7222	2.7222	3.4868
F5	1.3312	2.3445	2.1789	2.1789		2.7222	3.4868	2.7222
F6	2.3445	1.3312	3.4868	2.7222	2.7222		2.1789	2.1789
F7	2.3445	1.3312	2.7222	2.7222	3.4868	2.1789		2.1789
F8	2.3445	1.3312	2.7222	3.4868	2.7222	2.1789	2.1789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.099	C1	C2	F7	109.099
C1	C2	F8	109.099	C2	C1	F3	109.099
C2	C1	F4	109.099	C2	C1	F5	109.099
F3	C1	F4	109.841	F3	C1	F5	109.841
F4	C1	F5	109.841	F6	C2	F7	109.841
F6	C2	F8	109.841	F7	C2	F8	109.841

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: wB97X-D/TZVP

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	0.393
2	C	0.393
3	F	-0.131
4	F	-0.131
5	F	-0.131
6	F	-0.131
7	F	-0.131
8	F	-0.131

	x	y	z
x	4.007	0.000	0.000
y	0.000	4.005	-0.000
z	0.000	-0.000	3.863

<r²>	199.276
(<r²>)^1/2	14.117

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)