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	hartrees
Energy at 0K	-827.831155
Energy at 298.15K	-827.832078
HF Energy	-827.831155
Nuclear repulsion energy	726.668035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1431	1427	0.00
2	A_1g	541	540	0.00
3	A_2g	760	758	0.00
4	A_2u	205	204	3.04
5	B_1u	1269	1266	0.00
6	B_1u	579	578	0.00
7	B_2g	656	654	0.00
8	B_2g	177	177	0.00
9	B_2u	1282	1278	0.00
10	B_2u	269	269	0.00
11	E_1g	347	346	0.00
11	E_1g	347	346	0.00
12	E_1u	1469	1465	323.26
12	E_1u	1469	1465	323.27
13	E_1u	970	967	240.84
13	E_1u	970	967	240.89
14	E_1u	303	303	0.94
14	E_1u	303	303	0.94
15	E_2g	1592	1587	0.00
15	E_2g	1592	1587	0.00
16	E_2g	1112	1108	0.00
16	E_2g	1112	1108	0.00
17	E_2g	433	431	0.00
17	E_2g	433	431	0.00
18	E_2g	261	260	0.00
18	E_2g	261	260	0.00
19	E_2u	619	617	0.00
19	E_2u	619	617	0.00
20	E_2u	130	130	0.00
20	E_2u	130	130	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.399
C2	1.212	0.700
C3	1.212	-0.700
C4	0.000	-1.399
C5	-1.212	-0.700
C6	-1.212	0.700
F7	0.000	2.748
F8	2.380	1.374
F9	2.380	-1.374
F10	0.000	-2.748
F11	-2.380	-1.374
F12	-2.380	1.374

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3994	2.4239	2.7988	2.4239	1.3994	1.3486	2.3799	3.6545	4.1474	3.6545	2.3799
C2	1.3994		1.3994	2.4239	2.7988	2.4239	2.3799	1.3486	2.3799	3.6545	4.1474	3.6545
C3	2.4239	1.3994		1.3994	2.4239	2.7988	3.6545	2.3799	1.3486	2.3799	3.6545	4.1474
C4	2.7988	2.4239	1.3994		1.3994	2.4239	4.1474	3.6545	2.3799	1.3486	2.3799	3.6545
C5	2.4239	2.7988	2.4239	1.3994		1.3994	3.6545	4.1474	3.6545	2.3799	1.3486	2.3799
C6	1.3994	2.4239	2.7988	2.4239	1.3994		2.3799	3.6545	4.1474	3.6545	2.3799	1.3486
F7	1.3486	2.3799	3.6545	4.1474	3.6545	2.3799		2.7480	4.7596	5.4959	4.7596	2.7480
F8	2.3799	1.3486	2.3799	3.6545	4.1474	3.6545	2.7480		2.7480	4.7596	5.4959	4.7596
F9	3.6545	2.3799	1.3486	2.3799	3.6545	4.1474	4.7596	2.7480		2.7480	4.7596	5.4959
F10	4.1474	3.6545	2.3799	1.3486	2.3799	3.6545	5.4959	4.7596	2.7480		2.7480	4.7596
F11	3.6545	4.1474	3.6545	2.3799	1.3486	2.3799	4.7596	5.4959	4.7596	2.7480		2.7480
F12	2.3799	3.6545	4.1474	3.6545	2.3799	1.3486	2.7480	4.7596	5.4959	4.7596	2.7480

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/cc-pVTZ

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	0.126
2	C	0.126
3	C	0.126
4	C	0.126
5	C	0.126
6	C	0.126
7	F	-0.126
8	F	-0.126
9	F	-0.126
10	F	-0.126
11	F	-0.126
12	F	-0.126

<r²>	519.067
(<r²>)^1/2	22.783

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)