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	hartrees
Energy at 0K	-178.982653
Energy at 298.15K	-178.983518
HF Energy	-178.982653
Nuclear repulsion energy	380.374833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1494	1448	0.00
2	A_1g	552	535	0.00
3	A_2g	775	751	0.00
4	A_2u	206	200	4.75
5	B_1u	1321	1281	0.00
6	B_1u	587	569	0.00
7	B_2g	532	516	0.00
8	B_2g	172	167	0.00
9	B_2u	1274	1235	0.00
10	B_2u	273	264	0.00
11	E_1g	353	342	0.00
11	E_1g	353	342	0.00
12	E_1u	1527	1480	386.16
12	E_1u	1527	1480	386.17
13	E_1u	1002	971	243.79
13	E_1u	1002	971	243.77
14	E_1u	309	300	1.46
14	E_1u	309	300	1.46
15	E_2g	1648	1597	0.00
15	E_2g	1648	1597	0.00
16	E_2g	1160	1125	0.00
16	E_2g	1160	1125	0.00
17	E_2g	438	424	0.00
17	E_2g	438	424	0.00
18	E_2g	264	256	0.00
18	E_2g	264	256	0.00
19	E_2u	596	578	0.00
19	E_2u	596	578	0.00
20	E_2u	132	128	0.00
20	E_2u	132	128	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.403
C2	1.215	0.702
C3	1.215	-0.702
C4	0.000	-1.403
C5	-1.215	-0.702
C6	-1.215	0.702
F7	0.000	2.749
F8	2.380	1.374
F9	2.380	-1.374
F10	0.000	-2.749
F11	-2.380	-1.374
F12	-2.380	1.374

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.4033	2.4305	2.8066	2.4305	1.4033	1.3453	2.3806	3.6580	4.1519	3.6580	2.3806
C2	1.4033		1.4033	2.4305	2.8066	2.4305	2.3806	1.3453	2.3806	3.6580	4.1519	3.6580
C3	2.4305	1.4033		1.4033	2.4305	2.8066	3.6580	2.3806	1.3453	2.3806	3.6580	4.1519
C4	2.8066	2.4305	1.4033		1.4033	2.4305	4.1519	3.6580	2.3806	1.3453	2.3806	3.6580
C5	2.4305	2.8066	2.4305	1.4033		1.4033	3.6580	4.1519	3.6580	2.3806	1.3453	2.3806
C6	1.4033	2.4305	2.8066	2.4305	1.4033		2.3806	3.6580	4.1519	3.6580	2.3806	1.3453
F7	1.3453	2.3806	3.6580	4.1519	3.6580	2.3806		2.7486	4.7608	5.4972	4.7608	2.7486
F8	2.3806	1.3453	2.3806	3.6580	4.1519	3.6580	2.7486		2.7486	4.7608	5.4972	4.7608
F9	3.6580	2.3806	1.3453	2.3806	3.6580	4.1519	4.7608	2.7486		2.7486	4.7608	5.4972
F10	4.1519	3.6580	2.3806	1.3453	2.3806	3.6580	5.4972	4.7608	2.7486		2.7486	4.7608
F11	3.6580	4.1519	3.6580	2.3806	1.3453	2.3806	4.7608	5.4972	4.7608	2.7486		2.7486
F12	2.3806	3.6580	4.1519	3.6580	2.3806	1.3453	2.7486	4.7608	5.4972	4.7608	2.7486

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: B3LYP/CEP-121G*

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	0.190
2	C	0.190
3	C	0.190
4	C	0.190
5	C	0.190
6	C	0.190
7	F	-0.190
8	F	-0.190
9	F	-0.190
10	F	-0.190
11	F	-0.190
12	F	-0.190

<r²>	405.589
(<r²>)^1/2	20.139

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)