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	hartrees
Energy at 0K	-827.726595
Energy at 298.15K	-827.727753
HF Energy	-827.726595
Nuclear repulsion energy	730.234272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1503	1459	0.00
2	A_1g	560	543	0.00
3	A_2g	780	757	0.00
4	A_2u	211	204	5.15
5	B_1u	1227	1190	0.00
6	B_1u	555	538	0.00
7	B_2g	723	702	0.00
8	B_2g	185	180	0.00
9	B_2u	1326	1287	0.00
10	B_2u	276	268	0.00
11	E_1g	364	353	0.00
11	E_1g	364	353	0.00
12	E_1u	1540	1495	355.88
12	E_1u	1540	1495	355.91
13	E_1u	1001	972	260.30
13	E_1u	1001	972	260.32
14	E_1u	313	304	1.38
14	E_1u	313	304	1.38
15	E_2g	1671	1622	0.00
15	E_2g	1671	1622	0.00
16	E_2g	1151	1117	0.00
16	E_2g	1151	1117	0.00
17	E_2g	438	425	0.00
17	E_2g	438	425	0.00
18	E_2g	267	259	0.00
18	E_2g	267	259	0.00
19	E_2u	652	633	0.00
19	E_2u	652	633	0.00
20	E_2u	136	132	0.00
20	E_2u	136	132	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.395
C2	1.208	0.697
C3	1.208	-0.697
C4	0.000	-1.395
C5	-1.208	-0.697
C6	-1.208	0.697
F7	0.000	2.734
F8	2.368	1.367
F9	2.368	-1.367
F10	0.000	-2.734
F11	-2.368	-1.367
F12	-2.368	1.367

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3948	2.4159	2.7897	2.4159	1.3948	1.3393	2.3680	3.6380	4.1290	3.6380	2.3680
C2	1.3948		1.3948	2.4159	2.7897	2.4159	2.3680	1.3393	2.3680	3.6380	4.1290	3.6380
C3	2.4159	1.3948		1.3948	2.4159	2.7897	3.6380	2.3680	1.3393	2.3680	3.6380	4.1290
C4	2.7897	2.4159	1.3948		1.3948	2.4159	4.1290	3.6380	2.3680	1.3393	2.3680	3.6380
C5	2.4159	2.7897	2.4159	1.3948		1.3948	3.6380	4.1290	3.6380	2.3680	1.3393	2.3680
C6	1.3948	2.4159	2.7897	2.4159	1.3948		2.3680	3.6380	4.1290	3.6380	2.3680	1.3393
F7	1.3393	2.3680	3.6380	4.1290	3.6380	2.3680		2.7342	4.7357	5.4683	4.7357	2.7342
F8	2.3680	1.3393	2.3680	3.6380	4.1290	3.6380	2.7342		2.7342	4.7357	5.4683	4.7357
F9	3.6380	2.3680	1.3393	2.3680	3.6380	4.1290	4.7357	2.7342		2.7342	4.7357	5.4683
F10	4.1290	3.6380	2.3680	1.3393	2.3680	3.6380	5.4683	4.7357	2.7342		2.7342	4.7357
F11	3.6380	4.1290	3.6380	2.3680	1.3393	2.3680	4.7357	5.4683	4.7357	2.7342		2.7342
F12	2.3680	3.6380	4.1290	3.6380	2.3680	1.3393	2.7342	4.7357	5.4683	4.7357	2.7342

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: B3LYP/aug-cc-pVDZ

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	0.554
2	C	0.554
3	C	0.554
4	C	0.554
5	C	0.554
6	C	0.554
7	F	-0.554
8	F	-0.554
9	F	-0.554
10	F	-0.554
11	F	-0.554
12	F	-0.554

<r²>	515.231
(<r²>)^1/2	22.699

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)