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	hartrees
Energy at 0K	-665.557387
Energy at 298.15K	-665.559037
Nuclear repulsion energy	439.225634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1207	1061	0.00
2	A₁'	767	674	0.00
3	A₁'	292	257	0.00
4	A₁"	6	6	0.00
5	A₂"	1090	958	149.57
6	A₂"	639	561	46.27
7	E'	1318	1158	207.91
7	E'	1318	1158	207.90
8	E'	454	399	5.47
8	E'	454	399	5.47
9	E'	169	148	0.80
9	E'	169	148	0.80
10	E"	1360	1195	0.00
10	E"	1360	1195	0.00
11	E"	551	484	0.00
11	E"	551	484	0.00
12	E"	324	284	0.00
12	E"	324	284	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.842
C2	0.000	0.000	-0.842
F3	0.000	1.309	1.312
F4	-1.134	-0.655	1.312
F5	1.134	-0.655	1.312
F6	0.000	1.309	-1.312
F7	1.134	-0.655	-1.312
F8	-1.134	-0.655	-1.312

	C1	C2	F3	F4	F5	F6	F7	F8
C1		1.6837	1.3909	1.3909	1.3909	2.5202	2.5202	2.5202
C2	1.6837		2.5202	2.5202	2.5202	1.3909	1.3909	1.3909
F3	1.3909	2.5202		2.2674	2.2674	2.6234	3.4675	3.4675
F4	1.3909	2.5202	2.2674		2.2674	3.4675	3.4675	2.6234
F5	1.3909	2.5202	2.2674	2.2674		3.4675	2.6234	3.4675
F6	2.5202	1.3909	2.6234	3.4675	3.4675		2.2674	2.2674
F7	2.5202	1.3909	3.4675	3.4675	2.6234	2.2674		2.2674
F8	2.5202	1.3909	3.4675	2.6234	3.4675	2.2674	2.2674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.743	C1	C2	F7	109.743
C1	C2	F8	109.743	C2	C1	F3	109.743
C2	C1	F4	109.743	C2	C1	F5	109.743
F3	C1	F4	109.198	F3	C1	F5	109.198
F4	C1	F5	109.198	F6	C2	F7	109.198
F6	C2	F8	109.198	F7	C2	F8	109.198

All results from a given calculation for C₂F₆ (hexafluoroethane)

using model chemistry: mPW1PW91/STO-3G

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	0.272
2	C	0.272
3	F	-0.091
4	F	-0.091
5	F	-0.091
6	F	-0.091
7	F	-0.091
8	F	-0.091

<r²>	216.206
(<r²>)^1/2	14.704

All results from a given calculation for C2F6 (hexafluoroethane)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₂F₆ (hexafluoroethane)