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	hartrees
Energy at 0K	-178.779471
Energy at 298.15K	-178.780320
HF Energy	-178.779471
Nuclear repulsion energy	374.580457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1445	1408	0.00
2	A_1g	530	516	0.00
3	A_2g	746	727	0.00
4	A_2u	202	197	10.32
5	B_1u	1267	1234	0.00
6	B_1u	571	556	0.00
7	B_2g	610	595	0.00
8	B_2g	168	164	0.00
9	B_2u	1314	1281	0.00
10	B_2u	263	257	0.00
11	E_1g	360	351	0.00
11	E_1g	360	351	0.00
12	E_1u	1494	1456	242.30
12	E_1u	1494	1456	242.21
13	E_1u	945	921	190.58
13	E_1u	945	921	190.61
14	E_1u	297	289	2.78
14	E_1u	297	289	2.77
15	E_2g	1644	1603	0.00
15	E_2g	1644	1603	0.00
16	E_2g	1101	1073	0.00
16	E_2g	1101	1073	0.00
17	E_2g	433	422	0.00
17	E_2g	433	422	0.00
18	E_2g	256	249	0.00
18	E_2g	256	249	0.00
19	E_2u	612	597	0.00
19	E_2u	612	597	0.00
20	E_2u	128	125	0.00
20	E_2u	128	125	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.409
C2	1.220	0.704
C3	1.220	-0.704
C4	0.000	-1.409
C5	-1.220	-0.704
C6	-1.220	0.704
F7	0.000	2.793
F8	2.419	1.397
F9	2.419	-1.397
F10	0.000	-2.793
F11	-2.419	-1.397
F12	-2.419	1.397

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.4085	2.4396	2.8170	2.4396	1.4085	1.3845	2.4188	3.7039	4.2015	3.7039	2.4188
C2	1.4085		1.4085	2.4396	2.8170	2.4396	2.4188	1.3845	2.4188	3.7039	4.2015	3.7039
C3	2.4396	1.4085		1.4085	2.4396	2.8170	3.7039	2.4188	1.3845	2.4188	3.7039	4.2015
C4	2.8170	2.4396	1.4085		1.4085	2.4396	4.2015	3.7039	2.4188	1.3845	2.4188	3.7039
C5	2.4396	2.8170	2.4396	1.4085		1.4085	3.7039	4.2015	3.7039	2.4188	1.3845	2.4188
C6	1.4085	2.4396	2.8170	2.4396	1.4085		2.4188	3.7039	4.2015	3.7039	2.4188	1.3845
F7	1.3845	2.4188	3.7039	4.2015	3.7039	2.4188		2.7930	4.8376	5.5860	4.8376	2.7930
F8	2.4188	1.3845	2.4188	3.7039	4.2015	3.7039	2.7930		2.7930	4.8376	5.5860	4.8376
F9	3.7039	2.4188	1.3845	2.4188	3.7039	4.2015	4.8376	2.7930		2.7930	4.8376	5.5860
F10	4.2015	3.7039	2.4188	1.3845	2.4188	3.7039	5.5860	4.8376	2.7930		2.7930	4.8376
F11	3.7039	4.2015	3.7039	2.4188	1.3845	2.4188	4.8376	5.5860	4.8376	2.7930		2.7930
F12	2.4188	3.7039	4.2015	3.7039	2.4188	1.3845	2.7930	4.8376	5.5860	4.8376	2.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	F8	120.000
C1	C6	C5	120.000	C1	C6	F12	120.000
C2	C1	C6	120.000	C2	C1	F7	120.000
C2	C3	C4	120.000	C2	C3	F9	120.000
C3	C2	F8	120.000	C3	C4	C5	120.000
C3	C4	F10	120.000	C4	C3	F9	120.000
C4	C5	C6	120.000	C4	C5	F11	120.000
C5	C4	F10	120.000	C5	C6	F12	120.000
C6	C1	F7	120.000	C6	C5	F11	120.000

All results from a given calculation for C₆F₆ (hexafluorobenzene)

using model chemistry: B3LYP/CEP-121G

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	0.130
2	C	0.130
3	C	0.130
4	C	0.130
5	C	0.130
6	C	0.130
7	F	-0.130
8	F	-0.130
9	F	-0.130
10	F	-0.130
11	F	-0.130
12	F	-0.130

<r²>	418.847
(<r²>)^1/2	20.466

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)