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	hartrees
Energy at 0K	-826.785628
Energy at 298.15K	-826.786283
HF Energy	-826.785628
Nuclear repulsion energy	727.368528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1490	1470	0.00
2	A_1g	552	545	0.00
3	A_2g	756	745	0.00
4	A_2u	206	203	2.47
5	B_1u	1318	1300	0.00
6	B_1u	576	568	0.00
7	B_2g	473	466	0.00
8	B_2g	177	174	0.00
9	B_2u	1339	1320	0.00
10	B_2u	252	248	0.00
11	E_1g	346	341	0.00
11	E_1g	346	341	0.00
12	E_1u	1519	1499	324.49
12	E_1u	1519	1499	324.47
13	E_1u	999	986	200.96
13	E_1u	999	986	200.94
14	E_1u	301	297	0.85
14	E_1u	301	297	0.85
15	E_2g	1634	1612	0.00
15	E_2g	1634	1612	0.00
16	E_2g	1164	1148	0.00
16	E_2g	1164	1148	0.00
17	E_2g	429	423	0.00
17	E_2g	429	423	0.00
18	E_2g	246	243	0.00
18	E_2g	246	243	0.00
19	E_2u	575	567	0.00
19	E_2u	575	567	0.00
20	E_2u	131	129	0.00
20	E_2u	131	129	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.402
C2	1.215	0.701
C3	1.215	-0.701
C4	0.000	-1.402
C5	-1.215	-0.701
C6	-1.215	0.701
F7	0.000	2.745
F8	2.377	1.372
F9	2.377	-1.372
F10	0.000	-2.745
F11	-2.377	-1.372
F12	-2.377	1.372

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.4024	2.4290	2.8048	2.4290	1.4024	1.3422	2.3771	3.6536	4.1470	3.6536	2.3771
C2	1.4024		1.4024	2.4290	2.8048	2.4291	2.3771	1.3422	2.3771	3.6536	4.1470	3.6536
C3	2.4290	1.4024		1.4024	2.4291	2.8048	3.6536	2.3771	1.3422	2.3771	3.6536	4.1470
C4	2.8048	2.4290	1.4024		1.4024	2.4290	4.1470	3.6536	2.3771	1.3422	2.3771	3.6536
C5	2.4290	2.8048	2.4291	1.4024		1.4024	3.6536	4.1470	3.6536	2.3771	1.3422	2.3771
C6	1.4024	2.4291	2.8048	2.4290	1.4024		2.3771	3.6536	4.1470	3.6536	2.3771	1.3422
F7	1.3422	2.3771	3.6536	4.1470	3.6536	2.3771		2.7446	4.7537	5.4892	4.7537	2.7446
F8	2.3771	1.3422	2.3771	3.6536	4.1470	3.6536	2.7446		2.7446	4.7537	5.4892	4.7537
F9	3.6536	2.3771	1.3422	2.3771	3.6536	4.1470	4.7537	2.7446		2.7446	4.7537	5.4892
F10	4.1470	3.6536	2.3771	1.3422	2.3771	3.6536	5.4892	4.7537	2.7446		2.7446	4.7537
F11	3.6536	4.1470	3.6536	2.3771	1.3422	2.3771	4.7537	5.4892	4.7537	2.7446		2.7446
F12	2.3771	3.6536	4.1470	3.6536	2.3771	1.3422	2.7446	4.7537	5.4892	4.7537	2.7446

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/6-31G**

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	0.231
2	C	0.231
3	C	0.231
4	C	0.231
5	C	0.231
6	C	0.231
7	F	-0.231
8	F	-0.231
9	F	-0.231
10	F	-0.231
11	F	-0.231
12	F	-0.231

<r²>	516.715
(<r²>)^1/2	22.731

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)