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	hartrees
Energy at 0K	-232.259871
Energy at 298.15K	-232.266278
HF Energy	-232.259871
Nuclear repulsion energy	204.546677

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	3219	3219	0.00	419.18	0.09	0.16
2	A_1g	1029	1029	0.00	85.59	0.03	0.05
3	A_2g	1392	1392	0.00	0.02	0.75	0.86
4	A_2u	698	698	115.25	0.00	0.00	0.00
5	B_1u	3183	3183	0.00	0.00	0.00	0.00
6	B_1u	1034	1034	0.00	0.00	0.00	0.00
7	B_2g	1044	1044	0.00	0.01	0.75	0.86
8	B_2g	736	736	0.00	0.00	0.75	0.86
9	B_2u	1337	1337	0.00	0.00	0.00	0.00
10	B_2u	1179	1179	0.00	0.00	0.00	0.00
11	E_1g	882	882	0.00	2.78	0.75	0.86
11	E_1g	882	882	0.00	2.28	0.75	0.86
12	E_1u	3209	3209	31.40	0.00	0.00	0.00
12	E_1u	3209	3209	31.47	0.00	0.00	0.00
13	E_1u	1530	1530	7.44	0.00	0.00	0.00
13	E_1u	1530	1530	7.43	0.00	0.00	0.00
14	E_1u	1073	1073	5.72	0.00	0.00	0.00
14	E_1u	1073	1073	5.71	0.00	0.00	0.00
15	E_2g	3193	3193	0.00	126.88	0.75	0.86
15	E_2g	3193	3193	0.00	125.28	0.75	0.86
16	E_2g	1668	1668	0.00	11.29	0.75	0.86
16	E_2g	1668	1668	0.00	10.05	0.75	0.86
17	E_2g	1210	1210	0.00	5.25	0.75	0.86
17	E_2g	1210	1210	0.00	5.20	0.75	0.86
18	E_2g	628	628	0.00	3.56	0.75	0.86
18	E_2g	628	628	0.00	3.30	0.74	0.85
19	E_2u	1015	1015	0.00	0.00	0.00	0.00
19	E_2u	1015	1015	0.00	0.00	0.00	0.00
20	E_2u	416	416	0.00	0.00	0.00	0.00
20	E_2u	416	416	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.387
C2	1.201	0.693
C3	1.201	-0.693
C4	0.000	-1.387
C5	-1.201	-0.693
C6	-1.201	0.693
H7	0.000	2.468
H8	2.138	1.234
H9	2.138	-1.234
H10	0.000	-2.468
H11	-2.138	-1.234
H12	-2.138	1.234

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3869	2.4022	2.7739	2.4022	1.3869	1.0815	2.1432	3.3824	3.8554	3.3824	2.1432
C2	1.3869		1.3869	2.4022	2.7739	2.4022	2.1432	1.0815	2.1432	3.3824	3.8554	3.3824
C3	2.4022	1.3869		1.3869	2.4022	2.7739	3.3824	2.1432	1.0815	2.1432	3.3824	3.8554
C4	2.7739	2.4022	1.3869		1.3869	2.4022	3.8554	3.3824	2.1432	1.0815	2.1432	3.3824
C5	2.4022	2.7739	2.4022	1.3869		1.3869	3.3824	3.8554	3.3824	2.1432	1.0815	2.1432
C6	1.3869	2.4022	2.7739	2.4022	1.3869		2.1432	3.3824	3.8554	3.3824	2.1432	1.0815
H7	1.0815	2.1432	3.3824	3.8554	3.3824	2.1432		2.4685	4.2755	4.9369	4.2755	2.4685
H8	2.1432	1.0815	2.1432	3.3824	3.8554	3.3824	2.4685		2.4685	4.2755	4.9369	4.2755
H9	3.3824	2.1432	1.0815	2.1432	3.3824	3.8554	4.2755	2.4685		2.4685	4.2755	4.9369
H10	3.8554	3.3824	2.1432	1.0815	2.1432	3.3824	4.9369	4.2755	2.4685		2.4685	4.2755
H11	3.3824	3.8554	3.3824	2.1432	1.0815	2.1432	4.2755	4.9369	4.2755	2.4685		2.4685
H12	2.1432	3.3824	3.8554	3.3824	2.1432	1.0815	2.4685	4.2755	4.9369	4.2755	2.4685

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: wB97X-D/aug-cc-pVQZ

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	-0.094
2	C	-0.094
3	C	-0.094
4	C	-0.094
5	C	-0.094
6	C	-0.094
7	H	0.094
8	H	0.094
9	H	0.094
10	H	0.094
11	H	0.094
12	H	0.094

<r²>	127.262
(<r²>)^1/2	11.281

All results from a given calculation for C6H6 (Benzene)

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

States and conformations

All results from a given calculation for C₆H₆ (Benzene)