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	hartrees
Energy at 0K	-230.775459
Energy at 298.15K	-230.782094
HF Energy	-230.775459
Nuclear repulsion energy	205.291157

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	3347	3041	0.00	351.20	0.12	0.21
2	A_1g	1070	972	0.00	93.65	0.02	0.04
3	A_2g	1493	1356	0.00	0.00	0.75	0.86
4	A_2u	758	689	135.77	0.00	0.00	0.00
5	B_1u	3302	3000	0.00	0.00	0.00	0.00
6	B_1u	996	905	0.00	0.00	0.00	0.00
7	B_2g	1128	1025	0.00	0.00	0.00	0.00
8	B_2g	747	679	0.00	0.00	0.00	0.00
9	B_2u	1334	1212	0.00	0.00	0.00	0.00
10	B_2u	1171	1064	0.00	0.00	0.00	0.00
11	E_1g	957	869	0.00	2.95	0.75	0.86
11	E_1g	957	869	0.00	2.95	0.75	0.86
12	E_1u	3336	3031	42.00	0.00	0.00	0.00
12	E_1u	3336	3031	42.00	0.00	0.00	0.00
13	E_1u	1630	1481	9.76	0.00	0.00	0.00
13	E_1u	1630	1481	9.76	0.00	0.00	0.00
14	E_1u	1127	1024	3.86	0.00	0.00	0.00
14	E_1u	1127	1024	3.86	0.00	0.00	0.00
15	E_2g	3317	3014	0.00	113.21	0.75	0.86
15	E_2g	3317	3014	0.00	113.21	0.75	0.86
16	E_2g	1767	1606	0.00	16.88	0.75	0.86
16	E_2g	1767	1606	0.00	16.88	0.75	0.86
17	E_2g	1280	1163	0.00	3.87	0.75	0.86
17	E_2g	1280	1163	0.00	3.87	0.75	0.86
18	E_2g	658	597	0.00	3.56	0.75	0.86
18	E_2g	658	597	0.00	3.56	0.75	0.86
19	E_2u	1106	1005	0.00	0.00	0.00	0.00
19	E_2u	1106	1005	0.00	0.00	0.00	0.00
20	E_2u	448	407	0.00	0.00	0.00	0.00
20	E_2u	448	407	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.383
C2	1.198	0.691
C3	1.198	-0.691
C4	0.000	-1.383
C5	-1.198	-0.691
C6	-1.198	0.691
H7	0.000	2.456
H8	2.127	1.228
H9	2.127	-1.228
H10	0.000	-2.456
H11	-2.127	-1.228
H12	-2.127	1.228

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3828	2.3951	2.7656	2.3951	1.3828	1.0736	2.1329	3.3679	3.8392	3.3679	2.1329
C2	1.3828		1.3828	2.3951	2.7656	2.3951	2.1329	1.0736	2.1329	3.3679	3.8392	3.3679
C3	2.3951	1.3828		1.3828	2.3951	2.7656	3.3679	2.1329	1.0736	2.1329	3.3679	3.8392
C4	2.7656	2.3951	1.3828		1.3828	2.3951	3.8392	3.3679	2.1329	1.0736	2.1329	3.3679
C5	2.3951	2.7656	2.3951	1.3828		1.3828	3.3679	3.8392	3.3679	2.1329	1.0736	2.1329
C6	1.3828	2.3951	2.7656	2.3951	1.3828		2.1329	3.3679	3.8392	3.3679	2.1329	1.0736
H7	1.0736	2.1329	3.3679	3.8392	3.3679	2.1329		2.4564	4.2546	4.9128	4.2546	2.4564
H8	2.1329	1.0736	2.1329	3.3679	3.8392	3.3679	2.4564		2.4564	4.2546	4.9128	4.2546
H9	3.3679	2.1329	1.0736	2.1329	3.3679	3.8392	4.2546	2.4564		2.4564	4.2546	4.9128
H10	3.8392	3.3679	2.1329	1.0736	2.1329	3.3679	4.9128	4.2546	2.4564		2.4564	4.2546
H11	3.3679	3.8392	3.3679	2.1329	1.0736	2.1329	4.2546	4.9128	4.2546	2.4564		2.4564
H12	2.1329	3.3679	3.8392	3.3679	2.1329	1.0736	2.4564	4.2546	4.9128	4.2546	2.4564

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: HF/6-311+G(3df,2p)

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	-0.116
2	C	-0.116
3	C	-0.116
4	C	-0.116
5	C	-0.116
6	C	-0.116
7	H	0.116
8	H	0.116
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116

<r²>	126.852
(<r²>)^1/2	11.263

All results from a given calculation for C6H6 (Benzene)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Benzene)