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	hartrees
Energy at 0K	-822.916313
Energy at 298.15K	-822.917780
HF Energy	-822.916313
Nuclear repulsion energy	730.605996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1573	1502	0.00
2	A_1g	572	546	0.00
3	A_2g	765	730	0.00
4	A_2u	246	235	5.03
5	B_1u	1379	1317	0.00
6	B_1u	605	578	0.00
7	B_2g	852	814	0.00
8	B_2g	195	186	0.00
9	B_2u	1353	1292	0.00
10	B_2u	250	238	0.00
11	E_1g	449	428	0.00
11	E_1g	449	428	0.00
12	E_1u	1581	1510	203.29
12	E_1u	1581	1510	203.10
13	E_1u	1029	983	138.89
13	E_1u	1029	983	138.80
14	E_1u	303	289	1.92
14	E_1u	303	289	1.91
15	E_2g	1695	1619	0.00
15	E_2g	1695	1619	0.00
16	E_2g	1216	1161	0.00
16	E_2g	1216	1161	0.00
17	E_2g	453	432	0.00
17	E_2g	453	432	0.00
18	E_2g	251	240	0.00
18	E_2g	251	240	0.00
19	E_2u	744	711	0.00
19	E_2u	744	711	0.00
20	E_2u	141	135	0.00
20	E_2u	141	135	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.381
C2	1.196	0.691
C3	1.196	-0.691
C4	0.000	-1.381
C5	-1.196	-0.691
C6	-1.196	0.691
F7	0.000	2.735
F8	2.369	1.368
F9	2.369	-1.368
F10	0.000	-2.735
F11	-2.369	-1.368
F12	-2.369	1.368

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3813	2.3925	2.7626	2.3925	1.3813	1.3538	2.3687	3.6286	4.1164	3.6286	2.3687
C2	1.3813		1.3813	2.3925	2.7626	2.3925	2.3687	1.3538	2.3687	3.6286	4.1164	3.6286
C3	2.3925	1.3813		1.3813	2.3925	2.7626	3.6286	2.3687	1.3538	2.3687	3.6286	4.1164
C4	2.7626	2.3925	1.3813		1.3813	2.3925	4.1164	3.6286	2.3687	1.3538	2.3687	3.6286
C5	2.3925	2.7626	2.3925	1.3813		1.3813	3.6286	4.1164	3.6286	2.3687	1.3538	2.3687
C6	1.3813	2.3925	2.7626	2.3925	1.3813		2.3687	3.6286	4.1164	3.6286	2.3687	1.3538
F7	1.3538	2.3687	3.6286	4.1164	3.6286	2.3687		2.7351	4.7373	5.4702	4.7373	2.7351
F8	2.3687	1.3538	2.3687	3.6286	4.1164	3.6286	2.7351		2.7351	4.7373	5.4702	4.7373
F9	3.6286	2.3687	1.3538	2.3687	3.6286	4.1164	4.7373	2.7351		2.7351	4.7373	5.4702
F10	4.1164	3.6286	2.3687	1.3538	2.3687	3.6286	5.4702	4.7373	2.7351		2.7351	4.7373
F11	3.6286	4.1164	3.6286	2.3687	1.3538	2.3687	4.7373	5.4702	4.7373	2.7351		2.7351
F12	2.3687	3.6286	4.1164	3.6286	2.3687	1.3538	2.7351	4.7373	5.4702	4.7373	2.7351

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: B1B95/3-21G*

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	0.265
2	C	0.265
3	C	0.265
4	C	0.265
5	C	0.265
6	C	0.265
7	F	-0.265
8	F	-0.265
9	F	-0.265
10	F	-0.265
11	F	-0.265
12	F	-0.265

<r²>	513.426
(<r²>)^1/2	22.659

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)