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	hartrees
Energy at 0K	-820.532770
Energy at 298.15K	-820.534122
HF Energy	-819.283291
Nuclear repulsion energy	722.320196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1523	1444	0.00
2	A_1g	552	524	0.00
3	A_2g	761	721	0.00
4	A_2u	238	226	7.17
5	B_1u	1350	1279	0.00
6	B_1u	599	568	0.00
7	B_2g	724	686	0.00
8	B_2g	190	180	0.00
9	B_2u	1326	1257	0.00
10	B_2u	262	248	0.00
11	E_1g	439	416	0.00
11	E_1g	439	416	0.00
12	E_1u	1536	1456	162.70
12	E_1u	1536	1456	162.70
13	E_1u	997	946	127.75
13	E_1u	997	946	127.75
14	E_1u	304	288	2.39
14	E_1u	304	288	2.39
15	E_2g	1649	1563	0.00
15	E_2g	1649	1563	0.00
16	E_2g	1179	1118	0.00
16	E_2g	1179	1118	0.00
17	E_2g	452	429	0.00
17	E_2g	452	429	0.00
18	E_2g	262	248	0.00
18	E_2g	262	248	0.00
19	E_2u	707	670	0.00
19	E_2u	707	670	0.00
20	E_2u	140	133	0.00
20	E_2u	140	133	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.394
C2	1.207	0.697
C3	1.207	-0.697
C4	0.000	-1.394
C5	-1.207	-0.697
C6	-1.207	0.697
F7	0.000	2.767
F8	2.396	1.384
F9	2.396	-1.384
F10	0.000	-2.767
F11	-2.396	-1.384
F12	-2.396	1.384

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3936	2.4138	2.7872	2.4138	1.3936	1.3735	2.3964	3.6682	4.1607	3.6682	2.3964
C2	1.3936		1.3936	2.4138	2.7872	2.4138	2.3964	1.3735	2.3964	3.6682	4.1607	3.6682
C3	2.4138	1.3936		1.3936	2.4138	2.7872	3.6682	2.3964	1.3735	2.3964	3.6682	4.1607
C4	2.7872	2.4138	1.3936		1.3936	2.4138	4.1607	3.6682	2.3964	1.3735	2.3964	3.6682
C5	2.4138	2.7872	2.4138	1.3936		1.3936	3.6682	4.1607	3.6682	2.3964	1.3735	2.3964
C6	1.3936	2.4138	2.7872	2.4138	1.3936		2.3964	3.6682	4.1607	3.6682	2.3964	1.3735
F7	1.3735	2.3964	3.6682	4.1607	3.6682	2.3964		2.7671	4.7928	5.5343	4.7928	2.7671
F8	2.3964	1.3735	2.3964	3.6682	4.1607	3.6682	2.7671		2.7671	4.7928	5.5343	4.7928
F9	3.6682	2.3964	1.3735	2.3964	3.6682	4.1607	4.7928	2.7671		2.7671	4.7928	5.5343
F10	4.1607	3.6682	2.3964	1.3735	2.3964	3.6682	5.5343	4.7928	2.7671		2.7671	4.7928
F11	3.6682	4.1607	3.6682	2.3964	1.3735	2.3964	4.7928	5.5343	4.7928	2.7671		2.7671
F12	2.3964	3.6682	4.1607	3.6682	2.3964	1.3735	2.7671	4.7928	5.5343	4.7928	2.7671

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: MP2=FULL/3-21G*

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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All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)