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	hartrees
Energy at 0K	-232.160035
Energy at 298.15K	-232.166220
HF Energy	-232.160035
Nuclear repulsion energy	201.327568

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	3118	3112	0.00	464.82	0.10	0.18
2	A_1g	979	978	0.00	91.19	0.03	0.06
3	A_2g	1314	1312	0.00	0.00	0.75	0.86
4	A_2u	656	655	105.80	0.00	0.00	0.00
5	B_1u	3086	3080	0.00	0.00	0.00	0.00
6	B_1u	975	973	0.00	0.00	0.00	0.00
7	B_2g	978	976	0.00	0.00	0.75	0.86
8	B_2g	710	709	0.00	0.00	0.75	0.86
9	B_2u	1320	1317	0.00	0.00	0.00	0.00
10	B_2u	1138	1136	0.00	0.00	0.00	0.00
11	E_1g	825	823	0.00	0.62	0.75	0.86
11	E_1g	825	823	0.00	0.60	0.75	0.86
12	E_1u	3108	3102	43.34	0.00	0.00	0.00
12	E_1u	3108	3102	43.33	0.00	0.00	0.00
13	E_1u	1444	1441	4.89	0.00	0.00	0.00
13	E_1u	1444	1441	4.89	0.00	0.00	0.00
14	E_1u	1023	1021	5.49	0.00	0.00	0.00
14	E_1u	1023	1021	5.49	0.00	0.00	0.00
15	E_2g	3093	3088	0.00	144.24	0.75	0.86
15	E_2g	3093	3088	0.00	144.27	0.75	0.86
16	E_2g	1568	1565	0.00	13.59	0.75	0.86
16	E_2g	1568	1565	0.00	13.61	0.75	0.86
17	E_2g	1156	1154	0.00	6.81	0.75	0.86
17	E_2g	1156	1154	0.00	6.83	0.75	0.86
18	E_2g	600	598	0.00	2.76	0.75	0.86
18	E_2g	600	598	0.00	2.77	0.75	0.86
19	E_2u	943	941	0.00	0.00	0.00	0.00
19	E_2u	943	941	0.00	0.00	0.00	0.00
20	E_2u	399	398	0.00	0.00	0.00	0.00
20	E_2u	399	398	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.409
C2	1.221	0.705
C3	1.221	-0.705
C4	0.000	-1.409
C5	-1.221	-0.705
C6	-1.221	0.705
H7	0.000	2.507
H8	2.171	1.254
H9	2.171	-1.254
H10	0.000	-2.507
H11	-2.171	-1.254
H12	-2.171	1.254

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4094	2.4411	2.8187	2.4411	1.4094	1.0977	2.1767	3.4358	3.9164	3.4358	2.1767
C2	1.4094		1.4094	2.4411	2.8187	2.4411	2.1767	1.0977	2.1767	3.4358	3.9164	3.4358
C3	2.4411	1.4094		1.4094	2.4411	2.8187	3.4358	2.1767	1.0977	2.1767	3.4358	3.9164
C4	2.8187	2.4411	1.4094		1.4094	2.4411	3.9164	3.4358	2.1767	1.0977	2.1767	3.4358
C5	2.4411	2.8187	2.4411	1.4094		1.4094	3.4358	3.9164	3.4358	2.1767	1.0977	2.1767
C6	1.4094	2.4411	2.8187	2.4411	1.4094		2.1767	3.4358	3.9164	3.4358	2.1767	1.0977
H7	1.0977	2.1767	3.4358	3.9164	3.4358	2.1767		2.5070	4.3423	5.0141	4.3423	2.5070
H8	2.1767	1.0977	2.1767	3.4358	3.9164	3.4358	2.5070		2.5070	4.3423	5.0141	4.3423
H9	3.4358	2.1767	1.0977	2.1767	3.4358	3.9164	4.3423	2.5070		2.5070	4.3423	5.0141
H10	3.9164	3.4358	2.1767	1.0977	2.1767	3.4358	5.0141	4.3423	2.5070		2.5070	4.3423
H11	3.4358	3.9164	3.4358	2.1767	1.0977	2.1767	4.3423	5.0141	4.3423	2.5070		2.5070
H12	2.1767	3.4358	3.9164	3.4358	2.1767	1.0977	2.5070	4.3423	5.0141	4.3423	2.5070

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: BLYP/aug-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	0.833
2	C	0.833
3	C	0.833
4	C	0.833
5	C	0.833
6	C	0.833
7	H	-0.833
8	H	-0.833
9	H	-0.833
10	H	-0.833
11	H	-0.833
12	H	-0.833

<r²>	131.323
(<r²>)^1/2	11.460

All results from a given calculation for C6H6 (Benzene)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)