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	hartrees
Energy at 0K	-827.684515
Energy at 298.15K	-827.685945
HF Energy	-827.684515
Nuclear repulsion energy	737.032280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1548	1479	0.00
2	A_1g	574	549	0.00
3	A_2g	803	768	0.00
4	A_2u	222	212	3.96
5	B_1u	1365	1305	0.00
6	B_1u	606	580	0.00
7	B_2g	740	707	0.00
8	B_2g	189	181	0.00
9	B_2u	1292	1235	0.00
10	B_2u	285	273	0.00
11	E_1g	392	374	0.00
11	E_1g	392	374	0.00
12	E_1u	1578	1508	383.81
12	E_1u	1578	1508	383.94
13	E_1u	1039	993	252.45
13	E_1u	1039	993	252.57
14	E_1u	322	308	1.27
14	E_1u	322	308	1.27
15	E_2g	1709	1634	0.00
15	E_2g	1709	1634	0.00
16	E_2g	1199	1147	0.00
16	E_2g	1199	1147	0.00
17	E_2g	451	431	0.00
17	E_2g	451	431	0.00
18	E_2g	275	263	0.00
18	E_2g	275	263	0.00
19	E_2u	674	645	0.00
19	E_2u	674	645	0.00
20	E_2u	138	132	0.00
20	E_2u	138	132	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.379
C2	1.194	0.689
C3	1.194	-0.689
C4	0.000	-1.379
C5	-1.194	-0.689
C6	-1.194	0.689
F7	0.000	2.718
F8	2.353	1.359
F9	2.353	-1.359
F10	0.000	-2.718
F11	-2.353	-1.359
F12	-2.353	1.359

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3788	2.3882	2.7576	2.3882	1.3788	1.3388	2.3536	3.6102	4.0964	3.6102	2.3536
C2	1.3788		1.3788	2.3882	2.7576	2.3882	2.3536	1.3388	2.3536	3.6102	4.0964	3.6102
C3	2.3882	1.3788		1.3788	2.3882	2.7576	3.6102	2.3536	1.3388	2.3536	3.6102	4.0964
C4	2.7576	2.3882	1.3788		1.3788	2.3882	4.0964	3.6102	2.3536	1.3388	2.3536	3.6102
C5	2.3882	2.7576	2.3882	1.3788		1.3788	3.6102	4.0964	3.6102	2.3536	1.3388	2.3536
C6	1.3788	2.3882	2.7576	2.3882	1.3788		2.3536	3.6102	4.0964	3.6102	2.3536	1.3388
F7	1.3388	2.3536	3.6102	4.0964	3.6102	2.3536		2.7176	4.7070	5.4351	4.7070	2.7176
F8	2.3536	1.3388	2.3536	3.6102	4.0964	3.6102	2.7176		2.7176	4.7070	5.4351	4.7070
F9	3.6102	2.3536	1.3388	2.3536	3.6102	4.0964	4.7070	2.7176		2.7176	4.7070	5.4351
F10	4.0964	3.6102	2.3536	1.3388	2.3536	3.6102	5.4351	4.7070	2.7176		2.7176	4.7070
F11	3.6102	4.0964	3.6102	2.3536	1.3388	2.3536	4.7070	5.4351	4.7070	2.7176		2.7176
F12	2.3536	3.6102	4.0964	3.6102	2.3536	1.3388	2.7176	4.7070	5.4351	4.7070	2.7176

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-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	0.132
2	C	0.132
3	C	0.132
4	C	0.132
5	C	0.132
6	C	0.132
7	F	-0.132
8	F	-0.132
9	F	-0.132
10	F	-0.132
11	F	-0.132
12	F	-0.132

<r²>	505.479
(<r²>)^1/2	22.483

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)