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	hartrees
Energy at 0K	-827.321758
Energy at 298.15K	-827.322470
HF Energy	-827.321758
Nuclear repulsion energy	715.851742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1429	1418	0.00
2	A_1g	531	527	0.00
3	A_2g	732	727	0.00
4	A_2u	203	202	6.37
5	B_1u	1274	1265	0.00
6	B_1u	566	562	0.00
7	B_2g	603	598	0.00
8	B_2g	173	172	0.00
9	B_2u	1329	1319	0.00
10	B_2u	258	256	0.00
11	E_1g	354	351	0.00
11	E_1g	354	351	0.00
12	E_1u	1471	1460	191.49
12	E_1u	1471	1460	191.46
13	E_1u	940	933	162.93
13	E_1u	940	933	162.94
14	E_1u	292	290	1.69
14	E_1u	292	290	1.69
15	E_2g	1604	1592	0.00
15	E_2g	1604	1592	0.00
16	E_2g	1105	1097	0.00
16	E_2g	1105	1097	0.00
17	E_2g	429	426	0.00
17	E_2g	429	426	0.00
18	E_2g	253	251	0.00
18	E_2g	253	251	0.00
19	E_2u	605	601	0.00
19	E_2u	605	601	0.00
20	E_2u	129	128	0.00
20	E_2u	129	128	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.405
C2	1.217	0.702
C3	1.217	-0.702
C4	0.000	-1.405
C5	-1.217	-0.702
C6	-1.217	0.702
F7	0.000	2.792
F8	2.418	1.396
F9	2.418	-1.396
F10	0.000	-2.792
F11	-2.418	-1.396
F12	-2.418	1.396

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.4050	2.4335	2.8100	2.4335	1.4050	1.3874	2.4183	3.7006	4.1974	3.7006	2.4183
C2	1.4050		1.4050	2.4335	2.8100	2.4335	2.4183	1.3874	2.4183	3.7006	4.1974	3.7006
C3	2.4335	1.4050		1.4050	2.4335	2.8100	3.7006	2.4183	1.3874	2.4183	3.7006	4.1974
C4	2.8100	2.4335	1.4050		1.4050	2.4335	4.1974	3.7006	2.4183	1.3874	2.4183	3.7006
C5	2.4335	2.8100	2.4335	1.4050		1.4050	3.7006	4.1974	3.7006	2.4183	1.3874	2.4183
C6	1.4050	2.4335	2.8100	2.4335	1.4050		2.4183	3.7006	4.1974	3.7006	2.4183	1.3874
F7	1.3874	2.4183	3.7006	4.1974	3.7006	2.4183		2.7924	4.8365	5.5847	4.8365	2.7924
F8	2.4183	1.3874	2.4183	3.7006	4.1974	3.7006	2.7924		2.7924	4.8365	5.5847	4.8365
F9	3.7006	2.4183	1.3874	2.4183	3.7006	4.1974	4.8365	2.7924		2.7924	4.8365	5.5847
F10	4.1974	3.7006	2.4183	1.3874	2.4183	3.7006	5.5847	4.8365	2.7924		2.7924	4.8365
F11	3.7006	4.1974	3.7006	2.4183	1.3874	2.4183	4.8365	5.5847	4.8365	2.7924		2.7924
F12	2.4183	3.7006	4.1974	3.7006	2.4183	1.3874	2.7924	4.8365	5.5847	4.8365	2.7924

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	0.242
2	C	0.242
3	C	0.242
4	C	0.242
5	C	0.242
6	C	0.242
7	F	-0.242
8	F	-0.242
9	F	-0.242
10	F	-0.242
11	F	-0.242
12	F	-0.242

<r²>	533.638
(<r²>)^1/2	23.101

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)