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	hartrees
Energy at 0K	-827.411861
Energy at 298.15K	-827.413152
HF Energy	-827.411861
Nuclear repulsion energy	734.041643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1551	1478	0.00
2	A_1g	573	546	0.00
3	A_2g	796	758	0.00
4	A_2u	219	209	6.30
5	B_1u	1368	1303	0.00
6	B_1u	602	574	0.00
7	B_2g	629	599	0.00
8	B_2g	188	179	0.00
9	B_2u	1309	1246	0.00
10	B_2u	279	266	0.00
11	E_1g	387	369	0.00
11	E_1g	387	369	0.00
12	E_1u	1583	1508	391.48
12	E_1u	1583	1508	391.49
13	E_1u	1034	985	255.56
13	E_1u	1034	985	255.30
14	E_1u	319	304	1.54
14	E_1u	319	304	1.55
15	E_2g	1716	1635	0.00
15	E_2g	1716	1635	0.00
16	E_2g	1200	1144	0.00
16	E_2g	1200	1144	0.00
17	E_2g	448	427	0.00
17	E_2g	448	427	0.00
18	E_2g	270	257	0.00
18	E_2g	270	257	0.00
19	E_2u	660	628	0.00
19	E_2u	660	628	0.00
20	E_2u	138	131	0.00
20	E_2u	138	131	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.384
C2	1.199	0.692
C3	1.199	-0.692
C4	0.000	-1.384
C5	-1.199	-0.692
C6	-1.199	0.692
F7	0.000	2.726
F8	2.361	1.363
F9	2.361	-1.363
F10	0.000	-2.726
F11	-2.361	-1.363
F12	-2.361	1.363

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3841	2.3974	2.7683	2.3974	1.3841	1.3420	2.3610	3.6223	4.1103	3.6223	2.3610
C2	1.3841		1.3841	2.3974	2.7683	2.3974	2.3610	1.3420	2.3610	3.6223	4.1103	3.6223
C3	2.3974	1.3841		1.3841	2.3974	2.7683	3.6223	2.3610	1.3420	2.3610	3.6223	4.1103
C4	2.7683	2.3974	1.3841		1.3841	2.3974	4.1103	3.6223	2.3610	1.3420	2.3610	3.6223
C5	2.3974	2.7683	2.3974	1.3841		1.3841	3.6223	4.1103	3.6223	2.3610	1.3420	2.3610
C6	1.3841	2.3974	2.7683	2.3974	1.3841		2.3610	3.6223	4.1103	3.6223	2.3610	1.3420
F7	1.3420	2.3610	3.6223	4.1103	3.6223	2.3610		2.7262	4.7219	5.4523	4.7219	2.7262
F8	2.3610	1.3420	2.3610	3.6223	4.1103	3.6223	2.7262		2.7262	4.7219	5.4523	4.7219
F9	3.6223	2.3610	1.3420	2.3610	3.6223	4.1103	4.7219	2.7262		2.7262	4.7219	5.4523
F10	4.1103	3.6223	2.3610	1.3420	2.3610	3.6223	5.4523	4.7219	2.7262		2.7262	4.7219
F11	3.6223	4.1103	3.6223	2.3610	1.3420	2.3610	4.7219	5.4523	4.7219	2.7262		2.7262
F12	2.3610	3.6223	4.1103	3.6223	2.3610	1.3420	2.7262	4.7219	5.4523	4.7219	2.7262

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: wB97X-D/cc-pVDZ

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	0.333
2	C	0.333
3	C	0.333
4	C	0.333
5	C	0.333
6	C	0.333
7	F	-0.333
8	F	-0.333
9	F	-0.333
10	F	-0.333
11	F	-0.333
12	F	-0.333

<r²>	510.359
(<r²>)^1/2	22.591

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)