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	hartrees
Energy at 0K	-827.158556
Energy at 298.15K	-827.159265
HF Energy	-827.158556
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	1487	1458	0.00
2	A_1g	553	542	0.00
3	A_2g	764	749	0.00
4	A_2u	207	203	3.45
5	B_1u	1320	1294	0.00
6	B_1u	582	570	0.00
7	B_2g	483	473	0.00
8	B_2g	176	173	0.00
9	B_2u	1323	1297	0.00
10	B_2u	266	261	0.00
11	E_1g	348	341	0.00
11	E_1g	348	341	0.00
12	E_1u	1518	1488	332.69
12	E_1u	1518	1488	332.57
13	E_1u	997	978	218.36
13	E_1u	997	978	218.35
14	E_1u	306	300	0.97
14	E_1u	306	300	0.97
15	E_2g	1634	1602	0.00
15	E_2g	1634	1602	0.00
16	E_2g	1158	1136	0.00
16	E_2g	1158	1136	0.00
17	E_2g	434	425	0.00
17	E_2g	434	425	0.00
18	E_2g	259	253	0.00
18	E_2g	259	253	0.00
19	E_2u	577	565	0.00
19	E_2u	577	565	0.00
20	E_2u	130	127	0.00
20	E_2u	130	127	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.402
C2	1.214	0.701
C3	1.214	-0.701
C4	0.000	-1.402
C5	-1.214	-0.701
C6	-1.214	0.701
F7	0.000	2.743
F8	2.376	1.372
F9	2.376	-1.372
F10	0.000	-2.743
F11	-2.376	-1.372
F12	-2.376	1.372

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.4017	2.4278	2.8034	2.4278	1.4017	1.3413	2.3757	3.6515	4.1447	3.6515	2.3757
C2	1.4017		1.4017	2.4278	2.8034	2.4278	2.3757	1.3413	2.3757	3.6515	4.1447	3.6515
C3	2.4278	1.4017		1.4017	2.4278	2.8034	3.6515	2.3757	1.3413	2.3757	3.6515	4.1447
C4	2.8034	2.4278	1.4017		1.4017	2.4278	4.1447	3.6515	2.3757	1.3413	2.3757	3.6515
C5	2.4278	2.8034	2.4278	1.4017		1.4017	3.6515	4.1447	3.6515	2.3757	1.3413	2.3757
C6	1.4017	2.4278	2.8034	2.4278	1.4017		2.3757	3.6515	4.1447	3.6515	2.3757	1.3413
F7	1.3413	2.3757	3.6515	4.1447	3.6515	2.3757		2.7430	4.7510	5.4860	4.7510	2.7430
F8	2.3757	1.3413	2.3757	3.6515	4.1447	3.6515	2.7430		2.7430	4.7510	5.4860	4.7510
F9	3.6515	2.3757	1.3413	2.3757	3.6515	4.1447	4.7510	2.7430		2.7430	4.7510	5.4860
F10	4.1447	3.6515	2.3757	1.3413	2.3757	3.6515	5.4860	4.7510	2.7430		2.7430	4.7510
F11	3.6515	4.1447	3.6515	2.3757	1.3413	2.3757	4.7510	5.4860	4.7510	2.7430		2.7430
F12	2.3757	3.6515	4.1447	3.6515	2.3757	1.3413	2.7430	4.7510	5.4860	4.7510	2.7430

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: B97D3/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.250
2	C	0.250
3	C	0.250
4	C	0.250
5	C	0.250
6	C	0.250
7	F	-0.250
8	F	-0.250
9	F	-0.250
10	F	-0.250
11	F	-0.250
12	F	-0.250

<r²>	516.314
(<r²>)^1/2	22.723

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)