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	hartrees
Energy at 0K	-827.547946
Energy at 298.15K	-827.548844
HF Energy	-827.547946
Nuclear repulsion energy	723.762136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1446	1448	0.00
2	A_1g	542	543	0.00
3	A_2g	753	754	0.00
4	A_2u	212	213	2.39
5	B_1u	1276	1278	0.00
6	B_1u	567	568	0.00
7	B_2g	648	650	0.00
8	B_2g	177	177	0.00
9	B_2u	1312	1314	0.00
10	B_2u	260	260	0.00
11	E_1g	363	364	0.00
11	E_1g	363	364	0.00
12	E_1u	1487	1489	308.98
12	E_1u	1487	1489	308.98
13	E_1u	970	972	230.72
13	E_1u	970	972	230.69
14	E_1u	300	301	0.70
14	E_1u	300	301	0.70
15	E_2g	1610	1613	0.00
15	E_2g	1610	1613	0.00
16	E_2g	1121	1123	0.00
16	E_2g	1121	1123	0.00
17	E_2g	426	427	0.00
17	E_2g	426	427	0.00
18	E_2g	254	254	0.00
18	E_2g	254	254	0.00
19	E_2u	624	625	0.00
19	E_2u	624	625	0.00
20	E_2u	129	130	0.00
20	E_2u	129	130	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.407
C2	1.218	0.703
C3	1.218	-0.703
C4	0.000	-1.407
C5	-1.218	-0.703
C6	-1.218	0.703
F7	0.000	2.759
F8	2.389	1.379
F9	2.389	-1.379
F10	0.000	-2.759
F11	-2.389	-1.379
F12	-2.389	1.379

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.4069	2.4367	2.8137	2.4367	1.4069	1.3518	2.3893	3.6702	4.1655	3.6702	2.3893
C2	1.4069		1.4069	2.4367	2.8137	2.4367	2.3892	1.3518	2.3893	3.6702	4.1655	3.6702
C3	2.4367	1.4069		1.4069	2.4367	2.8137	3.6702	2.3893	1.3518	2.3892	3.6702	4.1655
C4	2.8137	2.4367	1.4069		1.4069	2.4367	4.1655	3.6702	2.3893	1.3518	2.3893	3.6702
C5	2.4367	2.8137	2.4367	1.4069		1.4069	3.6702	4.1655	3.6702	2.3892	1.3518	2.3893
C6	1.4069	2.4367	2.8137	2.4367	1.4069		2.3892	3.6702	4.1655	3.6702	2.3893	1.3518
F7	1.3518	2.3892	3.6702	4.1655	3.6702	2.3892		2.7587	4.7782	5.5174	4.7782	2.7587
F8	2.3893	1.3518	2.3893	3.6702	4.1655	3.6702	2.7587		2.7587	4.7782	5.5174	4.7782
F9	3.6702	2.3893	1.3518	2.3893	3.6702	4.1655	4.7782	2.7587		2.7587	4.7782	5.5174
F10	4.1655	3.6702	2.3892	1.3518	2.3892	3.6702	5.5174	4.7782	2.7587		2.7587	4.7782
F11	3.6702	4.1655	3.6702	2.3893	1.3518	2.3893	4.7782	5.5174	4.7782	2.7587		2.7587
F12	2.3893	3.6702	4.1655	3.6702	2.3893	1.3518	2.7587	4.7782	5.5174	4.7782	2.7587

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: BLYP/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	0.108
2	C	0.108
3	C	0.108
4	C	0.108
5	C	0.108
6	C	0.108
7	F	-0.108
8	F	-0.108
9	F	-0.108
10	F	-0.108
11	F	-0.108
12	F	-0.108

<r²>	522.116
(<r²>)^1/2	22.850

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)