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	hartrees
Energy at 0K	-230.624475
Energy at 298.15K	-230.631256
HF Energy	-230.624475
Nuclear repulsion energy	204.614755

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	3392	3063	0.00	361.16	0.10	0.18
2	A_1g	1088	983	0.00	58.25	0.12	0.21
3	A_2g	1539	1389	0.00	0.00	0.00	0.00
4	A_2u	784	708	146.87	0.00	0.00	0.00
5	B_1u	3346	3021	0.00	0.00	0.00	0.00
6	B_1u	1139	1028	0.00	0.00	0.00	0.00
7	B_2g	1195	1079	0.00	0.00	0.00	0.00
8	B_2g	807	729	0.00	0.00	0.00	0.00
9	B_2u	1385	1251	0.00	0.00	0.00	0.00
10	B_2u	1271	1148	0.00	0.00	0.00	0.00
11	E_1g	993	897	0.00	3.45	0.75	0.86
11	E_1g	993	897	0.00	3.45	0.75	0.86
12	E_1u	3377	3049	59.27	0.00	0.00	0.00
12	E_1u	3377	3049	59.27	0.00	0.00	0.00
13	E_1u	1662	1501	14.01	0.00	0.00	0.00
13	E_1u	1662	1501	14.01	0.00	0.00	0.00
14	E_1u	1151	1039	3.93	0.00	0.00	0.00
14	E_1u	1151	1039	3.93	0.00	0.00	0.00
15	E_2g	3357	3031	0.00	128.87	0.75	0.86
15	E_2g	3357	3031	0.00	128.87	0.75	0.86
16	E_2g	1796	1622	0.00	14.31	0.75	0.86
16	E_2g	1796	1622	0.00	14.31	0.75	0.86
17	E_2g	1320	1192	0.00	7.22	0.75	0.86
17	E_2g	1320	1192	0.00	7.22	0.75	0.86
18	E_2g	690	623	0.00	3.90	0.75	0.86
18	E_2g	690	623	0.00	3.90	0.75	0.86
19	E_2u	1148	1036	0.00	0.00	0.00	0.00
19	E_2u	1148	1036	0.00	0.00	0.00	0.00
20	E_2u	465	420	0.00	0.00	0.00	0.00
20	E_2u	465	420	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	2.462
H8	2.132	1.231
H9	2.132	-1.231
H10	0.000	-2.462
H11	-2.132	-1.231
H12	-2.132	1.231

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3883	2.4046	2.7766	2.4046	1.3883	1.0733	2.1376	3.3770	3.8498	3.3770	2.1376
C2	1.3883		1.3883	2.4046	2.7766	2.4046	2.1376	1.0733	2.1376	3.3770	3.8498	3.3770
C3	2.4046	1.3883		1.3883	2.4046	2.7766	3.3770	2.1376	1.0733	2.1376	3.3770	3.8498
C4	2.7766	2.4046	1.3883		1.3883	2.4046	3.8498	3.3770	2.1376	1.0733	2.1376	3.3770
C5	2.4046	2.7766	2.4046	1.3883		1.3883	3.3770	3.8498	3.3770	2.1376	1.0733	2.1376
C6	1.3883	2.4046	2.7766	2.4046	1.3883		2.1376	3.3770	3.8498	3.3770	2.1376	1.0733
H7	1.0733	2.1376	3.3770	3.8498	3.3770	2.1376		2.4615	4.2635	4.9231	4.2635	2.4615
H8	2.1376	1.0733	2.1376	3.3770	3.8498	3.3770	2.4615		2.4615	4.2635	4.9231	4.2635
H9	3.3770	2.1376	1.0733	2.1376	3.3770	3.8498	4.2635	2.4615		2.4615	4.2635	4.9231
H10	3.8498	3.3770	2.1376	1.0733	2.1376	3.3770	4.9231	4.2635	2.4615		2.4615	4.2635
H11	3.3770	3.8498	3.3770	2.1376	1.0733	2.1376	4.2635	4.9231	4.2635	2.4615		2.4615
H12	2.1376	3.3770	3.8498	3.3770	2.1376	1.0733	2.4615	4.2635	4.9231	4.2635	2.4615

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/6-31G

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	-0.199
2	C	-0.199
3	C	-0.199
4	C	-0.199
5	C	-0.199
6	C	-0.199
7	H	0.199
8	H	0.199
9	H	0.199
10	H	0.199
11	H	0.199
12	H	0.199

<r²>	127.309
(<r²>)^1/2	11.283

All results from a given calculation for C6H6 (Benzene)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)