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	hartrees
Energy at 0K	-827.698782
Energy at 298.15K	-827.700215
HF Energy	-827.698782
Nuclear repulsion energy	737.059761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1706	1632	0.00
2	A_g	1546	1479	0.00
3	A_g	1197	1145	0.00
4	A_g	574	549	0.00
5	A_g	451	431	0.00
6	A_g	276	264	0.00
7	A_u	683	653	0.00
8	A_u	139	133	0.00
9	B_1g	388	371	0.00
10	B_1u	1574	1505	389.61
11	B_1u	1361	1302	0.00
12	B_1u	1038	993	256.36
13	B_1u	608	581	0.00
14	B_1u	322	308	1.41
15	B_2g	754	721	0.00
16	B_2g	388	371	0.00
17	B_2g	185	177	0.00
18	B_2u	1578	1509	388.57
19	B_2u	1289	1233	0.05
20	B_2u	1038	993	257.29
21	B_2u	322	308	1.44
22	B_2u	286	273	0.00
23	B_3g	1709	1634	0.00
24	B_3g	1197	1145	0.00
25	B_3g	806	771	0.00
26	B_3g	450	431	0.00
27	B_3g	275	263	0.00
28	B_3u	683	653	0.00
29	B_3u	220	211	4.26
30	B_3u	139	133	0.00

Atom	y (Å)	z (Å)
C1	0.000	1.379
C2	1.194	0.689
C3	1.194	-0.689
C4	0.000	-1.379
C5	-1.194	-0.689
C6	-1.194	0.689
F7	0.000	2.717
F8	2.354	1.359
F9	2.354	-1.359
F10	0.000	-2.717
F11	-2.354	-1.359
F12	-2.354	1.359

	C1	C2	C3	C4	C5	C6	F7	F8	F9	F10	F11	F12
C1		1.3787	2.3881	2.7573	2.3881	1.3787	1.3388	2.3536	3.6101	4.0961	3.6101	2.3536
C2	1.3787		1.3789	2.3881	2.7577	2.3883	2.3534	1.3387	2.3536	3.6101	4.0965	3.6103
C3	2.3881	1.3789		1.3787	2.3883	2.7577	3.6101	2.3536	1.3387	2.3534	3.6103	4.0965
C4	2.7573	2.3881	1.3787		1.3787	2.3881	4.0961	3.6101	2.3536	1.3388	2.3536	3.6101
C5	2.3881	2.7577	2.3883	1.3787		1.3789	3.6101	4.0965	3.6103	2.3534	1.3387	2.3536
C6	1.3787	2.3883	2.7577	2.3881	1.3789		2.3534	3.6103	4.0965	3.6101	2.3536	1.3387
F7	1.3388	2.3534	3.6101	4.0961	3.6101	2.3534		2.7176	4.7069	5.4349	4.7069	2.7176
F8	2.3536	1.3387	2.3536	3.6101	4.0965	3.6103	2.7176		2.7175	4.7069	5.4352	4.7071
F9	3.6101	2.3536	1.3387	2.3536	3.6103	4.0965	4.7069	2.7175		2.7176	4.7071	5.4352
F10	4.0961	3.6101	2.3534	1.3388	2.3534	3.6101	5.4349	4.7069	2.7176		2.7176	4.7069
F11	3.6101	4.0965	3.6103	2.3536	1.3387	2.3536	4.7069	5.4352	4.7071	2.7176		2.7175
F12	2.3536	3.6103	4.0965	3.6101	2.3536	1.3387	2.7176	4.7071	5.4352	4.7069	2.7175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.992	C1	C2	F8	120.011
C1	C6	C5	119.992	C1	C6	F12	120.011
C2	C1	C6	120.016	C2	C1	F7	119.992
C2	C3	C4	119.992	C2	C3	F9	119.997
C3	C2	F8	119.997	C3	C4	C5	120.016
C3	C4	F10	119.992	C4	C3	F9	120.011
C4	C5	C6	119.992	C4	C5	F11	120.011
C5	C4	F10	119.992	C5	C6	F12	119.997
C6	C1	F7	119.992	C6	C5	F11	119.997

All results from a given calculation for C₆F₆ (hexafluorobenzene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.423
2	C	0.422
3	C	0.422
4	C	0.423
5	C	0.422
6	C	0.422
7	F	-0.422
8	F	-0.422
9	F	-0.422
10	F	-0.422
11	F	-0.422
12	F	-0.422

<r²>	505.849
(<r²>)^1/2	22.491

All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆F₆ (hexafluorobenzene)