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	hartrees
Energy at 0K	-822.385620
Energy at 298.15K	-822.387197
HF Energy	-822.385620
Nuclear repulsion energy	729.537618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1572	1514	0.00
2	A_1g	572	551	0.00
3	A_2g	772	743	0.00
4	A_2u	247	238	4.50
5	B_1u	1380	1329	0.00
6	B_1u	607	585	0.00
7	B_2g	853	822	0.00
8	B_2g	195	188	0.00
9	B_2u	1366	1316	0.00
10	B_2u	264	254	0.00
11	E_1g	449	432	0.00
11	E_1g	449	432	0.00
12	E_1u	1583	1525	203.31
12	E_1u	1583	1525	203.30
13	E_1u	1030	993	138.16
13	E_1u	1030	993	138.18
14	E_1u	309	298	1.76
14	E_1u	309	298	1.76
15	E_2g	1696	1633	0.00
15	E_2g	1696	1633	0.00
16	E_2g	1218	1173	0.00
16	E_2g	1218	1173	0.00
17	E_2g	457	440	0.00
17	E_2g	457	440	0.00
18	E_2g	264	254	0.00
18	E_2g	264	254	0.00
19	E_2u	746	719	0.00
19	E_2u	746	719	0.00
20	E_2u	142	137	0.00
20	E_2u	142	137	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.384
C2	1.199	0.692
C3	1.199	-0.692
C4	0.000	-1.384
C5	-1.199	-0.692
C6	-1.199	0.692
F7	0.000	2.739
F8	2.372	1.369
F9	2.372	-1.369
F10	0.000	-2.739
F11	-2.372	-1.369
F12	-2.372	1.369

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3840	2.3972	2.7681	2.3972	1.3840	1.3549	2.3720	3.6343	4.1230	3.6343	2.3720
C2	1.3840		1.3840	2.3972	2.7681	2.3972	2.3720	1.3549	2.3720	3.6343	4.1230	3.6343
C3	2.3972	1.3840		1.3840	2.3972	2.7681	3.6343	2.3720	1.3549	2.3720	3.6343	4.1230
C4	2.7681	2.3972	1.3840		1.3840	2.3972	4.1230	3.6343	2.3720	1.3549	2.3720	3.6343
C5	2.3972	2.7681	2.3972	1.3840		1.3840	3.6343	4.1230	3.6343	2.3720	1.3549	2.3720
C6	1.3840	2.3972	2.7681	2.3972	1.3840		2.3720	3.6343	4.1230	3.6343	2.3720	1.3549
F7	1.3549	2.3720	3.6343	4.1230	3.6343	2.3720		2.7390	4.7440	5.4779	4.7440	2.7390
F8	2.3720	1.3549	2.3720	3.6343	4.1230	3.6343	2.7390		2.7390	4.7440	5.4779	4.7440
F9	3.6343	2.3720	1.3549	2.3720	3.6343	4.1230	4.7440	2.7390		2.7390	4.7440	5.4779
F10	4.1230	3.6343	2.3720	1.3549	2.3720	3.6343	5.4779	4.7440	2.7390		2.7390	4.7440
F11	3.6343	4.1230	3.6343	2.3720	1.3549	2.3720	4.7440	5.4779	4.7440	2.7390		2.7390
F12	2.3720	3.6343	4.1230	3.6343	2.3720	1.3549	2.7390	4.7440	5.4779	4.7440	2.7390

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: HSEh1PBE/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	0.262
2	C	0.262
3	C	0.262
4	C	0.262
5	C	0.262
6	C	0.262
7	F	-0.262
8	F	-0.262
9	F	-0.262
10	F	-0.262
11	F	-0.262
12	F	-0.262

<r²>	514.844
(<r²>)^1/2	22.690

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)