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	hartrees
Energy at 0K	-827.483411
Energy at 298.15K	-827.483984
HF Energy	-827.483411
Nuclear repulsion energy	724.351018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1455	1444	0.00
2	A_1g	544	539	0.00
3	A_2g	750	744	0.00
4	A_2u	204	203	3.21
5	B_1u	1294	1284	0.00
6	B_1u	572	568	0.00
7	B_2g	464	461	0.00
8	B_2g	175	174	0.00
9	B_2u	1302	1292	0.00
10	B_2u	256	254	0.00
11	E_1g	343	340	0.00
11	E_1g	343	340	0.00
12	E_1u	1490	1477	304.85
12	E_1u	1490	1477	304.85
13	E_1u	979	972	208.45
13	E_1u	979	972	208.43
14	E_1u	299	296	0.92
14	E_1u	299	296	0.92
15	E_2g	1607	1594	0.00
15	E_2g	1607	1594	0.00
16	E_2g	1136	1127	0.00
16	E_2g	1136	1127	0.00
17	E_2g	428	425	0.00
17	E_2g	428	425	0.00
18	E_2g	251	249	0.00
18	E_2g	251	249	0.00
19	E_2u	568	564	0.00
19	E_2u	568	564	0.00
20	E_2u	130	129	0.00
20	E_2u	130	129	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.401
C2	1.213	0.700
C3	1.213	-0.700
C4	0.000	-1.401
C5	-1.213	-0.700
C6	-1.213	0.700
F7	0.000	2.762
F8	2.392	1.381
F9	2.392	-1.381
F10	0.000	-2.762
F11	-2.392	-1.381
F12	-2.392	1.381

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.4010	2.4266	2.8020	2.4266	1.4010	1.3612	2.3922	3.6691	4.1632	3.6691	2.3922
C2	1.4010		1.4010	2.4266	2.8020	2.4266	2.3922	1.3612	2.3922	3.6691	4.1632	3.6691
C3	2.4266	1.4010		1.4010	2.4266	2.8020	3.6691	2.3922	1.3612	2.3922	3.6691	4.1632
C4	2.8020	2.4266	1.4010		1.4010	2.4266	4.1632	3.6691	2.3922	1.3612	2.3922	3.6691
C5	2.4266	2.8020	2.4266	1.4010		1.4010	3.6691	4.1632	3.6691	2.3922	1.3612	2.3922
C6	1.4010	2.4266	2.8020	2.4266	1.4010		2.3922	3.6691	4.1632	3.6691	2.3922	1.3612
F7	1.3612	2.3922	3.6691	4.1632	3.6691	2.3922		2.7622	4.7842	5.5244	4.7842	2.7622
F8	2.3922	1.3612	2.3922	3.6691	4.1632	3.6691	2.7622		2.7622	4.7842	5.5244	4.7843
F9	3.6691	2.3922	1.3612	2.3922	3.6691	4.1632	4.7842	2.7622		2.7622	4.7843	5.5244
F10	4.1632	3.6691	2.3922	1.3612	2.3922	3.6691	5.5244	4.7842	2.7622		2.7622	4.7842
F11	3.6691	4.1632	3.6691	2.3922	1.3612	2.3922	4.7842	5.5244	4.7843	2.7622		2.7622
F12	2.3922	3.6691	4.1632	3.6691	2.3922	1.3612	2.7622	4.7843	5.5244	4.7842	2.7622

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/6-31G*

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	0.238
2	C	0.238
3	C	0.238
4	C	0.238
5	C	0.238
6	C	0.238
7	F	-0.238
8	F	-0.238
9	F	-0.238
10	F	-0.238
11	F	-0.238
12	F	-0.238

<r²>	520.843
(<r²>)^1/2	22.822

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)