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	hartrees
Energy at 0K	-232.060932
Energy at 298.15K	-232.067308
HF Energy	-232.060932
Nuclear repulsion energy	204.420499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3213	3088	0.00	415.17	0.12	0.21
2	A_1g	1029	989	0.00	64.03	0.07	0.14
3	A_2g	1381	1327	0.00	0.00	0.75	0.86
4	A_2u	692	665	108.16	0.00	0.00	0.00
5	B_1u	3177	3053	0.00	0.00	0.00	0.00
6	B_1u	1026	986	0.00	0.00	0.00	0.00
7	B_2g	1028	988	0.00	0.00	0.75	0.86
8	B_2g	731	703	0.00	0.00	0.75	0.86
9	B_2u	1366	1312	0.00	0.00	0.00	0.00
10	B_2u	1172	1126	0.00	0.00	0.00	0.00
11	E_1g	872	838	0.00	0.20	0.75	0.86
11	E_1g	872	838	0.00	0.20	0.75	0.86
12	E_1u	3203	3079	32.59	0.00	0.00	0.00
12	E_1u	3203	3079	32.58	0.00	0.00	0.00
13	E_1u	1521	1462	8.89	0.00	0.00	0.00
13	E_1u	1521	1462	8.89	0.00	0.00	0.00
14	E_1u	1070	1029	5.44	0.00	0.00	0.00
14	E_1u	1070	1029	5.44	0.00	0.00	0.00
15	E_2g	3187	3063	0.00	132.05	0.75	0.86
15	E_2g	3187	3063	0.00	132.08	0.75	0.86
16	E_2g	1660	1596	0.00	9.18	0.75	0.86
16	E_2g	1660	1596	0.00	9.19	0.75	0.86
17	E_2g	1199	1153	0.00	6.54	0.75	0.86
17	E_2g	1199	1153	0.00	6.54	0.75	0.86
18	E_2g	620	596	0.00	3.47	0.75	0.86
18	E_2g	620	596	0.00	3.47	0.75	0.86
19	E_2u	995	956	0.00	0.00	0.00	0.00
19	E_2u	995	956	0.00	0.00	0.00	0.00
20	E_2u	413	397	0.00	0.00	0.00	0.00
20	E_2u	413	397	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.388
C2	1.202	0.694
C3	1.202	-0.694
C4	0.000	-1.388
C5	-1.202	-0.694
C6	-1.202	0.694
H7	0.000	2.471
H8	2.140	1.235
H9	2.140	-1.235
H10	0.000	-2.471
H11	-2.140	-1.235
H12	-2.140	1.235

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3876	2.4033	2.7751	2.4033	1.3876	1.0832	2.1452	3.3850	3.8583	3.3850	2.1452
C2	1.3876		1.3876	2.4033	2.7751	2.4033	2.1452	1.0832	2.1452	3.3850	3.8583	3.3850
C3	2.4033	1.3876		1.3876	2.4033	2.7751	3.3850	2.1452	1.0832	2.1452	3.3850	3.8583
C4	2.7751	2.4033	1.3876		1.3876	2.4033	3.8583	3.3850	2.1452	1.0832	2.1452	3.3850
C5	2.4033	2.7751	2.4033	1.3876		1.3876	3.3850	3.8583	3.3850	2.1452	1.0832	2.1452
C6	1.3876	2.4033	2.7751	2.4033	1.3876		2.1452	3.3850	3.8583	3.3850	2.1452	1.0832
H7	1.0832	2.1452	3.3850	3.8583	3.3850	2.1452		2.4708	4.2795	4.9415	4.2795	2.4708
H8	2.1452	1.0832	2.1452	3.3850	3.8583	3.3850	2.4708		2.4708	4.2795	4.9415	4.2795
H9	3.3850	2.1452	1.0832	2.1452	3.3850	3.8583	4.2795	2.4708		2.4708	4.2795	4.9415
H10	3.8583	3.3850	2.1452	1.0832	2.1452	3.3850	4.9415	4.2795	2.4708		2.4708	4.2795
H11	3.3850	3.8583	3.3850	2.1452	1.0832	2.1452	4.2795	4.9415	4.2795	2.4708		2.4708
H12	2.1452	3.3850	3.8583	3.3850	2.1452	1.0832	2.4708	4.2795	4.9415	4.2795	2.4708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	H8	120.000
C1	C6	C5	120.000	C1	C6	H12	120.000
C2	C1	C6	120.000	C2	C1	H7	120.000
C2	C3	C4	120.000	C2	C3	H9	120.000
C3	C2	H8	120.000	C3	C4	C5	120.000
C3	C4	H10	120.000	C4	C3	H9	120.000
C4	C5	C6	120.000	C4	C5	H11	120.000
C5	C4	H10	120.000	C5	C6	H12	120.000
C6	C1	H7	120.000	C6	C5	H11	120.000

All results from a given calculation for C₆H₆ (Benzene)

using model chemistry: HSEh1PBE/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	-0.115
2	C	-0.115
3	C	-0.115
4	C	-0.115
5	C	-0.115
6	C	-0.115
7	H	0.115
8	H	0.115
9	H	0.115
10	H	0.115
11	H	0.115
12	H	0.115

<r²>	127.326
(<r²>)^1/2	11.284

All results from a given calculation for C6H6 (Benzene)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)