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	hartrees
Energy at 0K	-826.848816
Energy at 298.15K	-826.849755
HF Energy	-826.848816
Nuclear repulsion energy	727.054620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1482	1473	0.00
2	A_1g	551	548	0.00
3	A_2g	759	754	0.00
4	A_2u	213	212	1.88
5	B_1u	1299	1292	0.00
6	B_1u	572	569	0.00
7	B_2g	652	648	0.00
8	B_2g	179	178	0.00
9	B_2u	1352	1344	0.00
10	B_2u	255	254	0.00
11	E_1g	365	363	0.00
11	E_1g	365	363	0.00
12	E_1u	1518	1509	330.91
12	E_1u	1518	1509	330.91
13	E_1u	990	985	227.19
13	E_1u	990	985	227.18
14	E_1u	303	301	0.66
14	E_1u	303	301	0.66
15	E_2g	1640	1631	0.00
15	E_2g	1640	1631	0.00
16	E_2g	1149	1142	0.00
16	E_2g	1149	1142	0.00
17	E_2g	427	425	0.00
17	E_2g	427	425	0.00
18	E_2g	250	248	0.00
18	E_2g	250	248	0.00
19	E_2u	629	626	0.00
19	E_2u	629	626	0.00
20	E_2u	130	129	0.00
20	E_2u	130	129	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.403
C2	1.215	0.701
C3	1.215	-0.701
C4	0.000	-1.403
C5	-1.215	-0.701
C6	-1.215	0.701
F7	0.000	2.746
F8	2.378	1.373
F9	2.378	-1.373
F10	0.000	-2.746
F11	-2.378	-1.373
F12	-2.378	1.373

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.4029	2.4300	2.8059	2.4300	1.4029	1.3428	2.3781	3.6551	4.1487	3.6551	2.3781
C2	1.4029		1.4029	2.4300	2.8059	2.4300	2.3781	1.3428	2.3781	3.6551	4.1487	3.6551
C3	2.4300	1.4029		1.4029	2.4300	2.8059	3.6551	2.3781	1.3428	2.3781	3.6551	4.1487
C4	2.8059	2.4300	1.4029		1.4029	2.4300	4.1487	3.6551	2.3781	1.3428	2.3781	3.6551
C5	2.4300	2.8059	2.4300	1.4029		1.4029	3.6551	4.1487	3.6551	2.3781	1.3428	2.3781
C6	1.4029	2.4300	2.8059	2.4300	1.4029		2.3781	3.6551	4.1487	3.6551	2.3781	1.3428
F7	1.3428	2.3781	3.6551	4.1487	3.6551	2.3781		2.7458	4.7558	5.4915	4.7558	2.7458
F8	2.3781	1.3428	2.3781	3.6551	4.1487	3.6551	2.7458		2.7458	4.7558	5.4915	4.7558
F9	3.6551	2.3781	1.3428	2.3781	3.6551	4.1487	4.7558	2.7458		2.7458	4.7558	5.4915
F10	4.1487	3.6551	2.3781	1.3428	2.3781	3.6551	5.4915	4.7558	2.7458		2.7458	4.7558
F11	3.6551	4.1487	3.6551	2.3781	1.3428	2.3781	4.7558	5.4915	4.7558	2.7458		2.7458
F12	2.3781	3.6551	4.1487	3.6551	2.3781	1.3428	2.7458	4.7558	5.4915	4.7558	2.7458

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: PBEPBE/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	0.104
2	C	0.104
3	C	0.104
4	C	0.104
5	C	0.104
6	C	0.104
7	F	-0.104
8	F	-0.104
9	F	-0.104
10	F	-0.104
11	F	-0.104
12	F	-0.104

<r²>	517.608
(<r²>)^1/2	22.751

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)