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	hartrees
Energy at 0K	-37.486145
Energy at 298.15K	-37.492372
HF Energy	-37.486145
Nuclear repulsion energy	101.552389

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	3195	3085	0.00	343.44	0.22	0.36
2	A_1g	1008	973	0.00	61.87	0.12	0.21
3	A_2g	1345	1299	0.00	0.00	0.75	0.86
4	A_2u	711	686	175.62	0.00	0.00	0.00
5	B_1u	3139	3031	0.00	0.00	0.00	0.00
6	B_1u	972	939	0.00	0.00	0.00	0.00
7	B_2g	1017	982	0.00	0.00	0.75	0.86
8	B_2g	689	665	0.00	0.00	0.75	0.86
9	B_2u	1382	1334	0.00	0.00	0.00	0.00
10	B_2u	1148	1109	0.00	0.00	0.00	0.00
11	E_1g	879	849	0.00	9.59	0.75	0.86
11	E_1g	879	849	0.00	9.58	0.75	0.86
12	E_1u	3180	3071	54.52	0.00	0.00	0.00
12	E_1u	3180	3071	54.55	0.00	0.00	0.00
13	E_1u	1494	1442	8.13	0.00	0.00	0.00
13	E_1u	1494	1442	8.13	0.00	0.00	0.00
14	E_1u	1052	1016	8.03	0.00	0.00	0.00
14	E_1u	1052	1016	8.03	0.00	0.00	0.00
15	E_2g	3156	3048	0.00	95.75	0.75	0.86
15	E_2g	3156	3048	0.00	95.77	0.75	0.86
16	E_2g	1644	1588	0.00	9.96	0.75	0.86
16	E_2g	1644	1588	0.00	9.96	0.75	0.86
17	E_2g	1177	1136	0.00	4.54	0.75	0.86
17	E_2g	1177	1136	0.00	4.54	0.75	0.86
18	E_2g	592	571	0.00	8.98	0.75	0.86
18	E_2g	592	571	0.00	8.98	0.75	0.86
19	E_2u	997	963	0.00	0.00	0.00	0.00
19	E_2u	997	963	0.00	0.00	0.00	0.00
20	E_2u	403	389	0.00	0.00	0.00	0.00
20	E_2u	403	389	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.419
C2	1.229	0.710
C3	1.229	-0.710
C4	0.000	-1.419
C5	-1.229	-0.710
C6	-1.229	0.710
H7	0.000	2.514
H8	2.177	1.257
H9	2.177	-1.257
H10	0.000	-2.514
H11	-2.177	-1.257
H12	-2.177	1.257

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4191	2.4579	2.8381	2.4579	1.4191	1.0949	2.1831	3.4498	3.9330	3.4498	2.1831
C2	1.4191		1.4191	2.4579	2.8381	2.4579	2.1831	1.0949	2.1831	3.4498	3.9330	3.4498
C3	2.4579	1.4191		1.4191	2.4579	2.8381	3.4498	2.1831	1.0949	2.1831	3.4498	3.9330
C4	2.8381	2.4579	1.4191		1.4191	2.4579	3.9330	3.4498	2.1831	1.0949	2.1831	3.4498
C5	2.4579	2.8381	2.4579	1.4191		1.4191	3.4498	3.9330	3.4498	2.1831	1.0949	2.1831
C6	1.4191	2.4579	2.8381	2.4579	1.4191		2.1831	3.4498	3.9330	3.4498	2.1831	1.0949
H7	1.0949	2.1831	3.4498	3.9330	3.4498	2.1831		2.5139	4.3542	5.0278	4.3542	2.5139
H8	2.1831	1.0949	2.1831	3.4498	3.9330	3.4498	2.5139		2.5139	4.3542	5.0278	4.3542
H9	3.4498	2.1831	1.0949	2.1831	3.4498	3.9330	4.3542	2.5139		2.5139	4.3542	5.0278
H10	3.9330	3.4498	2.1831	1.0949	2.1831	3.4498	5.0278	4.3542	2.5139		2.5139	4.3542
H11	3.4498	3.9330	3.4498	2.1831	1.0949	2.1831	4.3542	5.0278	4.3542	2.5139		2.5139
H12	2.1831	3.4498	3.9330	3.4498	2.1831	1.0949	2.5139	4.3542	5.0278	4.3542	2.5139

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: B3LYP/CEP-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	-0.289
2	C	-0.289
3	C	-0.289
4	C	-0.289
5	C	-0.289
6	C	-0.289
7	H	0.289
8	H	0.289
9	H	0.289
10	H	0.289
11	H	0.289
12	H	0.289

<r²>	107.243
(<r²>)^1/2	10.356

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)