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	hartrees
Energy at 0K	-826.922208
Energy at 298.15K	-826.923048
HF Energy	-826.341334
Nuclear repulsion energy	731.573463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1540	1462	0.00
2	A_1g	568	539	0.00
3	A_2g	781	742	0.00
4	A_2u	215	204	5.55
5	B_1u	1363	1294	0.00
6	B_1u	596	566	0.00
7	B_2g	412	391	0.00
8	B_2g	179	170	0.00
9	B_2u	1352	1283	0.00
10	B_2u	264	251	0.00
11	E_1g	370	352	0.00
11	E_1g	370	352	0.00
12	E_1u	1576	1496	323.72
12	E_1u	1576	1496	323.71
13	E_1u	1026	974	215.85
13	E_1u	1026	974	215.88
14	E_1u	311	295	1.46
14	E_1u	311	295	1.46
15	E_2g	1703	1617	0.00
15	E_2g	1703	1616	0.00
16	E_2g	1195	1134	0.00
16	E_2g	1195	1134	0.00
17	E_2g	446	423	0.00
17	E_2g	446	423	0.00
18	E_2g	258	245	0.00
18	E_2g	258	245	0.00
19	E_2u	594	563	0.00
19	E_2u	593	563	0.00
20	E_2u	137	130	0.00
20	E_2u	137	130	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.392
C2	1.206	0.696
C3	1.206	-0.696
C4	0.000	-1.392
C5	-1.206	-0.696
C6	-1.206	0.696
F7	0.000	2.729
F8	2.363	1.365
F9	2.363	-1.365
F10	0.000	-2.729
F11	-2.363	-1.365
F12	-2.363	1.365

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3924	2.4117	2.7848	2.4117	1.3924	1.3367	2.3637	3.6314	4.1215	3.6314	2.3637
C2	1.3924		1.3924	2.4117	2.7848	2.4117	2.3637	1.3367	2.3637	3.6314	4.1215	3.6314
C3	2.4117	1.3924		1.3924	2.4117	2.7848	3.6314	2.3637	1.3367	2.3637	3.6314	4.1215
C4	2.7848	2.4117	1.3924		1.3924	2.4117	4.1215	3.6314	2.3637	1.3367	2.3637	3.6314
C5	2.4117	2.7848	2.4117	1.3924		1.3924	3.6314	4.1215	3.6314	2.3637	1.3367	2.3637
C6	1.3924	2.4117	2.7848	2.4117	1.3924		2.3637	3.6314	4.1215	3.6314	2.3637	1.3367
F7	1.3367	2.3637	3.6314	4.1215	3.6314	2.3637		2.7291	4.7270	5.4583	4.7270	2.7291
F8	2.3637	1.3367	2.3637	3.6314	4.1215	3.6314	2.7291		2.7291	4.7270	5.4583	4.7270
F9	3.6314	2.3637	1.3367	2.3637	3.6314	4.1215	4.7270	2.7291		2.7291	4.7270	5.4583
F10	4.1215	3.6314	2.3637	1.3367	2.3637	3.6314	5.4583	4.7270	2.7291		2.7291	4.7270
F11	3.6314	4.1215	3.6314	2.3637	1.3367	2.3637	4.7270	5.4583	4.7270	2.7291		2.7291
F12	2.3637	3.6314	4.1215	3.6314	2.3637	1.3367	2.7291	4.7270	5.4583	4.7270	2.7291

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: B2PLYP/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	0.304
2	C	0.304
3	C	0.304
4	C	0.304
5	C	0.304
6	C	0.304
7	F	-0.304
8	F	-0.304
9	F	-0.304
10	F	-0.304
11	F	-0.304
12	F	-0.304

<r²>	512.432
(<r²>)^1/2	22.637

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)