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	hartrees
Energy at 0K	-675.254913
Energy at 298.15K	-675.257572
Nuclear repulsion energy	460.866406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1426	1366	0.00
2	A_1g	804	770	0.00
3	A_1g	344	330	0.00
4	A_1u	52	50	0.00
5	A_2u	1129	1082	283.13
6	A_2u	701	671	36.87
7	E_g	1260	1207	0.00
7	E_g	1260	1207	0.00
8	E_g	610	584	0.00
8	E_g	610	584	0.00
9	E_g	371	356	0.00
9	E_g	371	356	0.00
10	E_u	1269	1216	516.76
10	E_u	1269	1216	516.76
11	E_u	510	489	4.19
11	E_u	510	489	4.19
12	E_u	209	200	2.53
12	E_u	209	200	2.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.772
C2	0.000	0.000	-0.772
F3	0.000	1.259	1.226
F4	-1.090	-0.629	1.226
F5	1.090	-0.629	1.226
F6	0.000	-1.259	-1.226
F7	-1.090	0.629	-1.226
F8	1.090	0.629	-1.226

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.5443	1.3382	1.3382	1.3382	2.3620	2.3620	2.3620
C2	1.5443		2.3620	2.3620	2.3620	1.3382	1.3382	1.3382
F3	1.3382	2.3620		2.1803	2.1803	3.5149	2.7570	2.7570
F4	1.3382	2.3620	2.1803		2.1803	2.7570	2.7570	3.5149
F5	1.3382	2.3620	2.1803	2.1803		2.7570	3.5149	2.7570
F6	2.3620	1.3382	3.5149	2.7570	2.7570		2.1803	2.1803
F7	2.3620	1.3382	2.7570	2.7570	3.5149	2.1803		2.1803
F8	2.3620	1.3382	2.7570	3.5149	2.7570	2.1803	2.1803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.844	C1	C2	F7	109.844
C1	C2	F8	109.844	C2	C1	F3	109.844
C2	C1	F4	109.844	C2	C1	F5	109.844
F3	C1	F4	109.096	F3	C1	F5	109.096
F4	C1	F5	109.096	F6	C2	F7	109.096
F6	C2	F8	109.096	F7	C2	F8	109.096

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: B3LYPultrafine/6-31G*

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	0.728
2	C	0.728
3	F	-0.243
4	F	-0.243
5	F	-0.243
6	F	-0.243
7	F	-0.243
8	F	-0.243

<r²>	199.114
(<r²>)^1/2	14.111

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)