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	hartrees
Energy at 0K	-822.909887
Energy at 298.15K	-822.911527
HF Energy	-822.909887
Nuclear repulsion energy	729.571556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1569	1487	0.00
2	A_1g	572	542	0.00
3	A_2g	777	737	0.00
4	A_2u	249	236	5.69
5	B_1u	1382	1310	0.00
6	B_1u	608	576	0.00
7	B_2g	872	826	0.00
8	B_2g	195	185	0.00
9	B_2u	1325	1256	0.00
10	B_2u	277	262	0.00
11	E_1g	458	434	0.00
11	E_1g	458	434	0.00
12	E_1u	1583	1500	202.15
12	E_1u	1583	1500	202.14
13	E_1u	1029	976	145.24
13	E_1u	1029	976	145.34
14	E_1u	314	297	1.92
14	E_1u	314	297	1.92
15	E_2g	1702	1614	0.00
15	E_2g	1702	1614	0.00
16	E_2g	1215	1152	0.00
16	E_2g	1215	1152	0.00
17	E_2g	459	435	0.00
17	E_2g	459	435	0.00
18	E_2g	274	260	0.00
18	E_2g	274	260	0.00
19	E_2u	754	714	0.00
19	E_2u	754	714	0.00
20	E_2u	142	135	0.00
20	E_2u	142	135	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.379
C2	1.194	0.690
C3	1.194	-0.690
C4	0.000	-1.379
C5	-1.194	-0.690
C6	-1.194	0.690
F7	0.000	2.738
F8	2.371	1.369
F9	2.371	-1.369
F10	0.000	-2.738
F11	-2.371	-1.369
F12	-2.371	1.369

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3791	2.3886	2.7582	2.3886	1.3791	1.3592	2.3714	3.6299	4.1173	3.6299	2.3714
C2	1.3791		1.3791	2.3886	2.7582	2.3886	2.3714	1.3592	2.3714	3.6299	4.1173	3.6299
C3	2.3886	1.3791		1.3791	2.3886	2.7582	3.6299	2.3714	1.3592	2.3714	3.6299	4.1173
C4	2.7582	2.3886	1.3791		1.3791	2.3886	4.1173	3.6299	2.3714	1.3592	2.3714	3.6299
C5	2.3886	2.7582	2.3886	1.3791		1.3791	3.6299	4.1173	3.6299	2.3714	1.3592	2.3714
C6	1.3791	2.3886	2.7582	2.3886	1.3791		2.3714	3.6299	4.1173	3.6299	2.3714	1.3592
F7	1.3592	2.3714	3.6299	4.1173	3.6299	2.3714		2.7383	4.7428	5.4765	4.7428	2.7383
F8	2.3714	1.3592	2.3714	3.6299	4.1173	3.6299	2.7383		2.7383	4.7428	5.4765	4.7428
F9	3.6299	2.3714	1.3592	2.3714	3.6299	4.1173	4.7428	2.7383		2.7383	4.7428	5.4765
F10	4.1173	3.6299	2.3714	1.3592	2.3714	3.6299	5.4765	4.7428	2.7383		2.7383	4.7428
F11	3.6299	4.1173	3.6299	2.3714	1.3592	2.3714	4.7428	5.4765	4.7428	2.7383		2.7383
F12	2.3714	3.6299	4.1173	3.6299	2.3714	1.3592	2.7383	4.7428	5.4765	4.7428	2.7383

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: wB97X-D/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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Number	Element	Mulliken
1	C	0.269
2	C	0.269
3	C	0.269
4	C	0.269
5	C	0.269
6	C	0.269
7	F	-0.269
8	F	-0.269
9	F	-0.269
10	F	-0.269
11	F	-0.269
12	F	-0.269

<r²>	514.941
(<r²>)^1/2	22.692

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)