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	hartrees
Energy at 0K	-827.113524
Energy at 298.15K	-827.114493
HF Energy	-827.113524
Nuclear repulsion energy	729.651021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1468	1458	0.00
2	A_1g	550	547	0.00
3	A_2g	765	759	0.00
4	A_2u	206	205	2.25
5	B_1u	1292	1283	0.00
6	B_1u	583	579	0.00
7	B_2g	661	656	0.00
8	B_2g	179	178	0.00
9	B_2u	1321	1312	0.00
10	B_2u	266	265	0.00
11	E_1g	350	347	0.00
11	E_1g	350	347	0.00
12	E_1u	1500	1490	346.30
12	E_1u	1500	1490	346.24
13	E_1u	991	984	229.01
13	E_1u	991	984	229.03
14	E_1u	306	304	0.88
14	E_1u	306	304	0.87
15	E_2g	1620	1609	0.00
15	E_2g	1620	1609	0.00
16	E_2g	1140	1133	0.00
16	E_2g	1140	1133	0.00
17	E_2g	431	428	0.00
17	E_2g	431	428	0.00
18	E_2g	258	256	0.00
18	E_2g	258	256	0.00
19	E_2u	623	619	0.00
19	E_2u	623	619	0.00
20	E_2u	131	130	0.00
20	E_2u	131	130	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.397
C2	1.210	0.698
C3	1.210	-0.698
C4	0.000	-1.397
C5	-1.210	-0.698
C6	-1.210	0.698
F7	0.000	2.736
F8	2.370	1.368
F9	2.370	-1.368
F10	0.000	-2.736
F11	-2.370	-1.368
F12	-2.370	1.368

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3969	2.4196	2.7939	2.4196	1.3969	1.3392	2.3698	3.6415	4.1331	3.6415	2.3698
C2	1.3969		1.3969	2.4196	2.7939	2.4196	2.3698	1.3392	2.3698	3.6415	4.1331	3.6415
C3	2.4196	1.3969		1.3969	2.4196	2.7939	3.6415	2.3698	1.3392	2.3698	3.6415	4.1331
C4	2.7939	2.4196	1.3969		1.3969	2.4196	4.1331	3.6415	2.3698	1.3392	2.3698	3.6415
C5	2.4196	2.7939	2.4196	1.3969		1.3969	3.6415	4.1331	3.6415	2.3698	1.3392	2.3698
C6	1.3969	2.4196	2.7939	2.4196	1.3969		2.3698	3.6415	4.1331	3.6415	2.3698	1.3392
F7	1.3392	2.3698	3.6415	4.1331	3.6415	2.3698		2.7362	4.7392	5.4723	4.7392	2.7362
F8	2.3698	1.3392	2.3698	3.6415	4.1331	3.6415	2.7362		2.7362	4.7392	5.4723	4.7392
F9	3.6415	2.3698	1.3392	2.3698	3.6415	4.1331	4.7392	2.7362		2.7362	4.7392	5.4723
F10	4.1331	3.6415	2.3698	1.3392	2.3698	3.6415	5.4723	4.7392	2.7362		2.7362	4.7392
F11	3.6415	4.1331	3.6415	2.3698	1.3392	2.3698	4.7392	5.4723	4.7392	2.7362		2.7362
F12	2.3698	3.6415	4.1331	3.6415	2.3698	1.3392	2.7362	4.7392	5.4723	4.7392	2.7362

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: PBEPBE/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	0.104
2	C	0.104
3	C	0.104
4	C	0.104
5	C	0.104
6	C	0.104
7	F	-0.104
8	F	-0.104
9	F	-0.104
10	F	-0.104
11	F	-0.104
12	F	-0.104

<r²>	514.778
(<r²>)^1/2	22.689

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)