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	hartrees
Energy at 0K	-232.001759
Energy at 298.15K	-232.008082
HF Energy	-231.740436
Nuclear repulsion energy	202.556110

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	3229	3092	0.00	415.00	0.11	0.19
2	A_1g	1019	976	0.00	56.59	0.09	0.17
3	A_2g	1369	1311	0.00	0.00	0.75	0.86
4	A_2u	691	662	81.44	0.00	0.00	0.00
5	B_1u	3191	3056	0.00	0.00	0.00	0.00
6	B_1u	1014	971	0.00	0.00	0.00	0.00
7	B_2g	1002	960	0.00	0.00	0.75	0.86
8	B_2g	701	671	0.00	0.00	0.75	0.86
9	B_2u	1383	1325	0.00	0.00	0.00	0.00
10	B_2u	1166	1117	0.00	0.00	0.00	0.00
11	E_1g	866	830	0.00	3.85	0.75	0.86
11	E_1g	866	830	0.00	3.85	0.75	0.86
12	E_1u	3218	3082	37.07	0.00	0.75	0.86
12	E_1u	3218	3082	37.07	0.00	0.75	0.86
13	E_1u	1512	1448	7.31	0.00	0.75	0.86
13	E_1u	1512	1448	7.31	0.00	0.75	0.86
14	E_1u	1063	1018	4.35	0.00	0.00	0.00
14	E_1u	1063	1018	4.34	0.00	0.00	0.00
15	E_2g	3202	3067	0.00	145.13	0.75	0.86
15	E_2g	3202	3067	0.00	145.13	0.75	0.86
16	E_2g	1652	1582	0.00	9.81	0.75	0.86
16	E_2g	1652	1582	0.00	9.81	0.75	0.86
17	E_2g	1192	1142	0.00	8.88	0.75	0.86
17	E_2g	1192	1142	0.00	8.88	0.75	0.86
18	E_2g	615	589	0.00	3.71	0.75	0.86
18	E_2g	615	589	0.00	3.71	0.75	0.86
19	E_2u	979	938	0.00	0.00	0.00	0.00
19	E_2u	979	938	0.00	0.00	0.00	0.00
20	E_2u	411	394	0.00	0.00	0.00	0.00
20	E_2u	411	394	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.401
C2	1.213	0.700
C3	1.213	-0.700
C4	0.000	-1.401
C5	-1.213	-0.700
C6	-1.213	0.700
H7	0.000	2.493
H8	2.159	1.246
H9	2.159	-1.246
H10	0.000	-2.493
H11	-2.159	-1.246
H12	-2.159	1.246

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4006	2.4258	2.8011	2.4258	1.4006	1.0922	2.1643	3.4156	3.8933	3.4156	2.1643
C2	1.4006		1.4006	2.4258	2.8011	2.4258	2.1643	1.0922	2.1643	3.4156	3.8933	3.4156
C3	2.4258	1.4006		1.4006	2.4258	2.8011	3.4156	2.1643	1.0922	2.1643	3.4156	3.8933
C4	2.8011	2.4258	1.4006		1.4006	2.4258	3.8933	3.4156	2.1643	1.0922	2.1643	3.4156
C5	2.4258	2.8011	2.4258	1.4006		1.4006	3.4156	3.8933	3.4156	2.1643	1.0922	2.1643
C6	1.4006	2.4258	2.8011	2.4258	1.4006		2.1643	3.4156	3.8933	3.4156	2.1643	1.0922
H7	1.0922	2.1643	3.4156	3.8933	3.4156	2.1643		2.4927	4.3175	4.9855	4.3175	2.4927
H8	2.1643	1.0922	2.1643	3.4156	3.8933	3.4156	2.4927		2.4927	4.3175	4.9855	4.3175
H9	3.4156	2.1643	1.0922	2.1643	3.4156	3.8933	4.3175	2.4927		2.4927	4.3175	4.9855
H10	3.8933	3.4156	2.1643	1.0922	2.1643	3.4156	4.9855	4.3175	2.4927		2.4927	4.3175
H11	3.4156	3.8933	3.4156	2.1643	1.0922	2.1643	4.3175	4.9855	4.3175	2.4927		2.4927
H12	2.1643	3.4156	3.8933	3.4156	2.1643	1.0922	2.4927	4.3175	4.9855	4.3175	2.4927

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: B2PLYP/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	0.010
2	C	0.010
3	C	0.010
4	C	0.010
5	C	0.010
6	C	0.010
7	H	-0.010
8	H	-0.010
9	H	-0.010
10	H	-0.010
11	H	-0.010
12	H	-0.010

<r²>	129.495
(<r²>)^1/2	11.380

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)