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	hartrees
Energy at 0K	-232.180422
Energy at 298.15K	-232.186805
HF Energy	-232.180422
Nuclear repulsion energy	203.287091

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	3234	3080	0.00	401.05	0.10	0.19
2	A_1g	1036	987	0.00	56.51	0.09	0.17
3	A_2g	1370	1305	0.00	0.00	0.75	0.86
4	A_2u	697	664	87.76	0.00	0.00	0.00
5	B_1u	3196	3044	0.00	0.00	0.00	0.00
6	B_1u	1019	971	0.00	0.00	0.00	0.00
7	B_2g	1034	985	0.00	0.00	0.75	0.86
8	B_2g	729	694	0.00	0.00	0.75	0.86
9	B_2u	1363	1298	0.00	0.00	0.00	0.00
10	B_2u	1171	1115	0.00	0.00	0.00	0.00
11	E_1g	878	836	0.00	3.09	0.75	0.86
11	E_1g	878	836	0.00	3.08	0.75	0.86
12	E_1u	3223	3070	34.68	0.00	0.00	0.00
12	E_1u	3223	3070	34.68	0.00	0.00	0.00
13	E_1u	1521	1449	7.83	0.00	0.00	0.00
13	E_1u	1521	1449	7.83	0.00	0.00	0.00
14	E_1u	1072	1022	5.77	0.00	0.00	0.00
14	E_1u	1072	1022	5.75	0.00	0.00	0.00
15	E_2g	3206	3054	0.00	139.47	0.75	0.86
15	E_2g	3206	3054	0.00	139.49	0.75	0.86
16	E_2g	1681	1601	0.00	9.75	0.75	0.86
16	E_2g	1681	1601	0.00	9.69	0.75	0.86
17	E_2g	1199	1142	0.00	8.66	0.75	0.86
17	E_2g	1199	1142	0.00	8.59	0.75	0.86
18	E_2g	623	593	0.00	3.92	0.75	0.86
18	E_2g	623	593	0.00	3.92	0.75	0.86
19	E_2u	1004	956	0.00	0.00	0.00	0.00
19	E_2u	1004	956	0.00	0.00	0.00	0.00
20	E_2u	416	396	0.00	0.00	0.00	0.00
20	E_2u	416	396	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.395
C2	1.208	0.697
C3	1.208	-0.697
C4	0.000	-1.395
C5	-1.208	-0.697
C6	-1.208	0.697
H7	0.000	2.487
H8	2.153	1.243
H9	2.153	-1.243
H10	0.000	-2.487
H11	-2.153	-1.243
H12	-2.153	1.243

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3947	2.4157	2.7894	2.4157	1.3947	1.0918	2.1587	3.4053	3.8812	3.4053	2.1587
C2	1.3947		1.3947	2.4157	2.7894	2.4157	2.1587	1.0918	2.1587	3.4053	3.8812	3.4053
C3	2.4157	1.3947		1.3947	2.4157	2.7894	3.4053	2.1587	1.0918	2.1587	3.4053	3.8812
C4	2.7894	2.4157	1.3947		1.3947	2.4157	3.8812	3.4053	2.1587	1.0918	2.1587	3.4053
C5	2.4157	2.7894	2.4157	1.3947		1.3947	3.4053	3.8812	3.4053	2.1587	1.0918	2.1587
C6	1.3947	2.4157	2.7894	2.4157	1.3947		2.1587	3.4053	3.8812	3.4053	2.1587	1.0918
H7	1.0918	2.1587	3.4053	3.8812	3.4053	2.1587		2.4865	4.3068	4.9730	4.3068	2.4865
H8	2.1587	1.0918	2.1587	3.4053	3.8812	3.4053	2.4865		2.4865	4.3068	4.9730	4.3068
H9	3.4053	2.1587	1.0918	2.1587	3.4053	3.8812	4.3068	2.4865		2.4865	4.3068	4.9730
H10	3.8812	3.4053	2.1587	1.0918	2.1587	3.4053	4.9730	4.3068	2.4865		2.4865	4.3068
H11	3.4053	3.8812	3.4053	2.1587	1.0918	2.1587	4.3068	4.9730	4.3068	2.4865		2.4865
H12	2.1587	3.4053	3.8812	3.4053	2.1587	1.0918	2.4865	4.3068	4.9730	4.3068	2.4865

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/cc-pVDZ

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	-0.007
2	C	-0.007
3	C	-0.007
4	C	-0.007
5	C	-0.007
6	C	-0.007
7	H	0.007
8	H	0.007
9	H	0.007
10	H	0.007
11	H	0.007
12	H	0.007

<r²>	128.391
(<r²>)^1/2	11.331

All results from a given calculation for C6H6 (Benzene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)