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	hartrees
Energy at 0K	-827.468118
Energy at 298.15K	-827.469353
HF Energy	-827.468118
Nuclear repulsion energy	735.696768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1566	1505	0.00
2	A_1g	576	554	0.00
3	A_2g	787	757	0.00
4	A_2u	225	216	4.23
5	B_1u	1368	1315	0.00
6	B_1u	594	571	0.00
7	B_2g	705	678	0.00
8	B_2g	189	181	0.00
9	B_2u	1367	1313	0.00
10	B_2u	252	242	0.00
11	E_1g	394	379	0.00
11	E_1g	394	379	0.00
12	E_1u	1598	1536	367.29
12	E_1u	1598	1536	367.13
13	E_1u	1038	998	251.02
13	E_1u	1038	998	251.10
14	E_1u	311	299	1.17
14	E_1u	311	299	1.17
15	E_2g	1731	1663	0.00
15	E_2g	1731	1663	0.00
16	E_2g	1207	1160	0.00
16	E_2g	1207	1160	0.00
17	E_2g	442	424	0.00
17	E_2g	442	424	0.00
18	E_2g	247	238	0.00
18	E_2g	247	238	0.00
19	E_2u	668	642	0.00
19	E_2u	668	642	0.00
20	E_2u	137	132	0.00
20	E_2u	137	132	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.387
C2	1.202	0.694
C3	1.202	-0.694
C4	0.000	-1.387
C5	-1.202	-0.694
C6	-1.202	0.694
F7	0.000	2.713
F8	2.350	1.357
F9	2.350	-1.357
F10	0.000	-2.713
F11	-2.350	-1.357
F12	-2.350	1.357

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3874	2.4031	2.7749	2.4031	1.3874	1.3259	2.3500	3.6127	4.1008	3.6127	2.3500
C2	1.3874		1.3874	2.4031	2.7749	2.4031	2.3500	1.3259	2.3500	3.6127	4.1008	3.6127
C3	2.4031	1.3874		1.3874	2.4031	2.7749	3.6127	2.3500	1.3259	2.3500	3.6127	4.1008
C4	2.7749	2.4031	1.3874		1.3874	2.4031	4.1008	3.6127	2.3500	1.3259	2.3500	3.6127
C5	2.4031	2.7749	2.4031	1.3874		1.3874	3.6127	4.1008	3.6127	2.3500	1.3259	2.3500
C6	1.3874	2.4031	2.7749	2.4031	1.3874		2.3500	3.6127	4.1008	3.6127	2.3500	1.3259
F7	1.3259	2.3500	3.6127	4.1008	3.6127	2.3500		2.7134	4.6997	5.4267	4.6997	2.7134
F8	2.3500	1.3259	2.3500	3.6127	4.1008	3.6127	2.7134		2.7134	4.6997	5.4267	4.6997
F9	3.6127	2.3500	1.3259	2.3500	3.6127	4.1008	4.6997	2.7134		2.7134	4.6997	5.4267
F10	4.1008	3.6127	2.3500	1.3259	2.3500	3.6127	5.4267	4.6997	2.7134		2.7134	4.6997
F11	3.6127	4.1008	3.6127	2.3500	1.3259	2.3500	4.6997	5.4267	4.6997	2.7134		2.7134
F12	2.3500	3.6127	4.1008	3.6127	2.3500	1.3259	2.7134	4.6997	5.4267	4.6997	2.7134

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/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	0.136
2	C	0.136
3	C	0.136
4	C	0.136
5	C	0.136
6	C	0.136
7	F	-0.136
8	F	-0.136
9	F	-0.136
10	F	-0.136
11	F	-0.136
12	F	-0.136

<r²>	506.829
(<r²>)^1/2	22.513

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)