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	hartrees
Energy at 0K	-827.596939
Energy at 298.15K	-827.597885
HF Energy	-827.596939
Nuclear repulsion energy	731.463743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1530	1469	0.00
2	A_1g	567	545	0.00
3	A_2g	782	751	0.00
4	A_2u	215	207	4.97
5	B_1u	1359	1305	0.00
6	B_1u	593	570	0.00
7	B_2g	522	501	0.00
8	B_2g	184	176	0.00
9	B_2u	1327	1274	0.00
10	B_2u	266	255	0.00
11	E_1g	370	355	0.00
11	E_1g	370	355	0.00
12	E_1u	1564	1502	331.28
12	E_1u	1564	1502	331.28
13	E_1u	1024	984	221.60
13	E_1u	1024	984	221.60
14	E_1u	311	299	1.26
14	E_1u	311	299	1.26
15	E_2g	1687	1620	0.00
15	E_2g	1687	1620	0.00
16	E_2g	1192	1145	0.00
16	E_2g	1192	1145	0.00
17	E_2g	444	427	0.00
17	E_2g	444	427	0.00
18	E_2g	259	249	0.00
18	E_2g	259	249	0.00
19	E_2u	606	582	0.00
19	E_2u	606	582	0.00
20	E_2u	136	131	0.00
20	E_2u	136	131	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	2.729
F8	2.364	1.365
F9	2.364	-1.365
F10	0.000	-2.729
F11	-2.364	-1.365
F12	-2.364	1.365

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3937	2.4139	2.7873	2.4139	1.3937	1.3357	2.3639	3.6326	4.1230	3.6326	2.3639
C2	1.3937		1.3937	2.4139	2.7873	2.4139	2.3639	1.3357	2.3639	3.6326	4.1230	3.6326
C3	2.4139	1.3937		1.3937	2.4139	2.7873	3.6326	2.3639	1.3357	2.3639	3.6326	4.1230
C4	2.7873	2.4139	1.3937		1.3937	2.4139	4.1230	3.6326	2.3639	1.3357	2.3639	3.6326
C5	2.4139	2.7873	2.4139	1.3937		1.3937	3.6326	4.1230	3.6326	2.3639	1.3357	2.3639
C6	1.3937	2.4139	2.7873	2.4139	1.3937		2.3639	3.6326	4.1230	3.6326	2.3639	1.3357
F7	1.3357	2.3639	3.6326	4.1230	3.6326	2.3639		2.7294	4.7274	5.4587	4.7274	2.7294
F8	2.3639	1.3357	2.3639	3.6326	4.1230	3.6326	2.7294		2.7294	4.7274	5.4587	4.7274
F9	3.6326	2.3639	1.3357	2.3639	3.6326	4.1230	4.7274	2.7294		2.7294	4.7274	5.4587
F10	4.1230	3.6326	2.3639	1.3357	2.3639	3.6326	5.4587	4.7274	2.7294		2.7294	4.7274
F11	3.6326	4.1230	3.6326	2.3639	1.3357	2.3639	4.7274	5.4587	4.7274	2.7294		2.7294
F12	2.3639	3.6326	4.1230	3.6326	2.3639	1.3357	2.7294	4.7274	5.4587	4.7274	2.7294

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/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	0.261
2	C	0.261
3	C	0.261
4	C	0.261
5	C	0.261
6	C	0.261
7	F	-0.261
8	F	-0.261
9	F	-0.261
10	F	-0.261
11	F	-0.261
12	F	-0.261

<r²>	511.873
(<r²>)^1/2	22.625

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)