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	hartrees
Energy at 0K	-232.294949
Energy at 298.15K	-232.301246
HF Energy	-232.294949
Nuclear repulsion energy	202.680314

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	3198	3093	0.00	451.43	0.10	0.18
2	A_1g	1011	978	0.00	90.04	0.03	0.06
3	A_2g	1361	1316	0.00	0.00	0.75	0.86
4	A_2u	682	660	110.10	0.00	0.00	0.00
5	B_1u	3162	3058	0.00	0.00	0.00	0.00
6	B_1u	1003	970	0.00	0.00	0.00	0.00
7	B_2g	995	962	0.00	0.00	0.75	0.86
8	B_2g	710	686	0.00	0.00	0.75	0.86
9	B_2u	1366	1321	0.00	0.00	0.00	0.00
10	B_2u	1165	1127	0.00	0.00	0.00	0.00
11	E_1g	857	829	0.00	0.63	0.75	0.86
11	E_1g	857	829	0.00	0.65	0.75	0.86
12	E_1u	3187	3083	48.68	0.00	0.00	0.00
12	E_1u	3187	3083	48.68	0.00	0.00	0.00
13	E_1u	1498	1449	5.39	0.00	0.00	0.00
13	E_1u	1498	1449	5.40	0.00	0.00	0.00
14	E_1u	1058	1024	5.06	0.00	0.00	0.00
14	E_1u	1058	1024	5.05	0.00	0.00	0.00
15	E_2g	3171	3067	0.00	141.93	0.75	0.86
15	E_2g	3171	3067	0.00	141.98	0.75	0.86
16	E_2g	1635	1582	0.00	12.91	0.75	0.86
16	E_2g	1635	1582	0.00	12.94	0.75	0.86
17	E_2g	1191	1153	0.00	6.24	0.75	0.86
17	E_2g	1191	1153	0.00	6.24	0.75	0.86
18	E_2g	606	586	0.00	2.55	0.75	0.86
18	E_2g	606	586	0.00	2.56	0.75	0.86
19	E_2u	977	945	0.00	0.00	0.00	0.00
19	E_2u	977	945	0.00	0.00	0.00	0.00
20	E_2u	405	391	0.00	0.00	0.00	0.00
20	E_2u	405	391	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.400
C2	1.212	0.700
C3	1.212	-0.700
C4	0.000	-1.400
C5	-1.212	-0.700
C6	-1.212	0.700
H7	0.000	2.491
H8	2.157	1.245
H9	2.157	-1.245
H10	0.000	-2.491
H11	-2.157	-1.245
H12	-2.157	1.245

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3998	2.4245	2.7996	2.4245	1.3998	1.0910	2.1626	3.4133	3.8906	3.4133	2.1626
C2	1.3998		1.3998	2.4245	2.7996	2.4246	2.1626	1.0910	2.1626	3.4133	3.8906	3.4133
C3	2.4245	1.3998		1.3998	2.4246	2.7996	3.4133	2.1626	1.0910	2.1626	3.4133	3.8906
C4	2.7996	2.4245	1.3998		1.3998	2.4245	3.8906	3.4133	2.1626	1.0910	2.1626	3.4133
C5	2.4245	2.7996	2.4246	1.3998		1.3998	3.4133	3.8906	3.4133	2.1626	1.0910	2.1626
C6	1.3998	2.4246	2.7996	2.4245	1.3998		2.1626	3.4133	3.8906	3.4133	2.1626	1.0910
H7	1.0910	2.1626	3.4133	3.8906	3.4133	2.1626		2.4908	4.3142	4.9816	4.3142	2.4908
H8	2.1626	1.0910	2.1626	3.4133	3.8906	3.4133	2.4908		2.4908	4.3142	4.9816	4.3142
H9	3.4133	2.1626	1.0910	2.1626	3.4133	3.8906	4.3142	2.4908		2.4908	4.3142	4.9816
H10	3.8906	3.4133	2.1626	1.0910	2.1626	3.4133	4.9816	4.3142	2.4908		2.4908	4.3142
H11	3.4133	3.8906	3.4133	2.1626	1.0910	2.1626	4.3142	4.9816	4.3142	2.4908		2.4908
H12	2.1626	3.4133	3.8906	3.4133	2.1626	1.0910	2.4908	4.3142	4.9816	4.3142	2.4908

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: TPSSh/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	0.571
2	C	0.571
3	C	0.571
4	C	0.571
5	C	0.571
6	C	0.571
7	H	-0.571
8	H	-0.571
9	H	-0.571
10	H	-0.571
11	H	-0.571
12	H	-0.571

<r²>	129.388
(<r²>)^1/2	11.375

All results from a given calculation for C6H6 (Benzene)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)