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	hartrees
Energy at 0K	-822.991349
Energy at 298.15K	-822.992549
HF Energy	-822.991349
Nuclear repulsion energy	720.353746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1470	1462	0.00
2	A_1g	541	538	0.00
3	A_2g	736	732	0.00
4	A_2u	233	232	2.05
5	B_1u	1296	1289	0.00
6	B_1u	583	580	0.00
7	B_2g	795	790	0.00
8	B_2g	185	184	0.00
9	B_2u	1299	1291	0.00
10	B_2u	256	255	0.00
11	E_1g	417	414	0.00
11	E_1g	417	414	0.00
12	E_1u	1481	1473	186.36
12	E_1u	1481	1473	186.36
13	E_1u	974	969	127.28
13	E_1u	974	969	127.27
14	E_1u	296	294	1.12
14	E_1u	296	294	1.12
15	E_2g	1584	1575	0.00
15	E_2g	1584	1575	0.00
16	E_2g	1143	1137	0.00
16	E_2g	1143	1137	0.00
17	E_2g	438	436	0.00
17	E_2g	438	436	0.00
18	E_2g	257	256	0.00
18	E_2g	257	256	0.00
19	E_2u	698	694	0.00
19	E_2u	698	694	0.00
20	E_2u	134	133	0.00
20	E_2u	134	133	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.400
C2	1.212	0.700
C3	1.212	-0.700
C4	0.000	-1.400
C5	-1.212	-0.700
C6	-1.212	0.700
F7	0.000	2.774
F8	2.403	1.387
F9	2.403	-1.387
F10	0.000	-2.774
F11	-2.403	-1.387
F12	-2.403	1.387

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3998	2.4244	2.7995	2.4244	1.3998	1.3745	2.4026	3.6795	4.1740	3.6795	2.4026
C2	1.3998		1.3998	2.4244	2.7995	2.4244	2.4026	1.3745	2.4026	3.6795	4.1740	3.6795
C3	2.4244	1.3998		1.3998	2.4244	2.7995	3.6795	2.4026	1.3745	2.4026	3.6795	4.1740
C4	2.7995	2.4244	1.3998		1.3998	2.4244	4.1740	3.6795	2.4026	1.3745	2.4026	3.6795
C5	2.4244	2.7995	2.4244	1.3998		1.3998	3.6795	4.1740	3.6795	2.4026	1.3745	2.4026
C6	1.3998	2.4244	2.7995	2.4244	1.3998		2.4026	3.6795	4.1740	3.6795	2.4026	1.3745
F7	1.3745	2.4026	3.6795	4.1740	3.6795	2.4026		2.7742	4.8051	5.5485	4.8051	2.7742
F8	2.4026	1.3745	2.4026	3.6795	4.1740	3.6795	2.7742		2.7742	4.8051	5.5485	4.8051
F9	3.6795	2.4026	1.3745	2.4026	3.6795	4.1740	4.8051	2.7742		2.7742	4.8051	5.5485
F10	4.1740	3.6795	2.4026	1.3745	2.4026	3.6795	5.5485	4.8051	2.7742		2.7742	4.8051
F11	3.6795	4.1740	3.6795	2.4026	1.3745	2.4026	4.8051	5.5485	4.8051	2.7742		2.7742
F12	2.4026	3.6795	4.1740	3.6795	2.4026	1.3745	2.7742	4.8051	5.5485	4.8051	2.7742

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: BLYP/3-21G

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	0.223
2	C	0.223
3	C	0.223
4	C	0.223
5	C	0.223
6	C	0.223
7	F	-0.223
8	F	-0.223
9	F	-0.223
10	F	-0.223
11	F	-0.223
12	F	-0.223

<r²>	526.234
(<r²>)^1/2	22.940

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)