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	hartrees
Energy at 0K	-674.897598
Energy at 298.15K	-674.900177
Nuclear repulsion energy	458.035274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1333	1324	0.00
2	A_1g	774	769	0.00
3	A_1g	331	329	0.00
4	A_1u	65	64	0.00
5	A_2u	1070	1062	263.55
6	A_2u	684	679	29.74
7	E_g	1159	1151	0.00
7	E_g	1159	1151	0.00
8	E_g	588	584	0.00
8	E_g	588	584	0.00
9	E_g	360	357	0.00
9	E_g	360	357	0.00
10	E_u	1180	1172	529.25
10	E_u	1180	1172	529.27
11	E_u	498	494	2.42
11	E_u	498	494	2.42
12	E_u	204	203	2.16
12	E_u	204	203	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.780
C2	0.000	0.000	-0.780
F3	0.000	1.265	1.237
F4	-1.095	-0.632	1.237
F5	1.095	-0.632	1.237
F6	0.000	-1.265	-1.237
F7	-1.095	0.632	-1.237
F8	1.095	0.632	-1.237

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5601	1.3447	1.3447	1.3447	2.3807	2.3807	2.3807
C2	1.5601		2.3807	2.3807	2.3807	1.3447	1.3447	1.3447
F3	1.3447	2.3807		2.1906	2.1906	3.5381	2.7784	2.7784
F4	1.3447	2.3807	2.1906		2.1906	2.7784	2.7784	3.5381
F5	1.3447	2.3807	2.1906	2.1906		2.7784	3.5381	2.7784
F6	2.3807	1.3447	3.5381	2.7784	2.7784		2.1906	2.1906
F7	2.3807	1.3447	2.7784	2.7784	3.5381	2.1906		2.1906
F8	2.3807	1.3447	2.7784	3.5381	2.7784	2.1906	2.1906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.863	C1	C2	F7	109.863
C1	C2	F8	109.863	C2	C1	F3	109.863
C2	C1	F4	109.863	C2	C1	F5	109.863
F3	C1	F4	109.077	F3	C1	F5	109.077
F4	C1	F5	109.077	F6	C2	F7	109.077
F6	C2	F8	109.077	F7	C2	F8	109.077

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: PBEPBE/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	0.359
2	C	0.359
3	F	-0.120
4	F	-0.120
5	F	-0.120
6	F	-0.120
7	F	-0.120
8	F	-0.120

	x	y	z
x	4.331	0.000	0.000
y	0.000	4.331	-0.000
z	0.000	-0.000	4.263

<r²>	202.084
(<r²>)^1/2	14.216

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)