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	hartrees
Energy at 0K	-231.935075
Energy at 298.15K	-231.941221
HF Energy	-231.935075
Nuclear repulsion energy	202.187536

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	3143	3091	0.00	389.85	0.10	0.19
2	A_1g	1001	984	0.00	51.80	0.10	0.18
3	A_2g	1337	1315	0.00	0.00	0.75	0.86
4	A_2u	667	656	81.43	0.00	0.00	0.00
5	B_1u	3107	3055	0.00	0.00	0.00	0.00
6	B_1u	986	970	0.00	0.00	0.00	0.00
7	B_2g	969	953	0.00	0.00	0.75	0.86
8	B_2g	697	685	0.00	0.00	0.75	0.86
9	B_2u	1367	1344	0.00	0.00	0.00	0.00
10	B_2u	1153	1134	0.00	0.00	0.00	0.00
11	E_1g	832	818	0.00	6.52	0.75	0.86
11	E_1g	832	818	0.00	6.52	0.75	0.86
12	E_1u	3132	3080	46.63	0.00	0.00	0.00
12	E_1u	3132	3080	46.63	0.00	0.00	0.00
13	E_1u	1484	1460	5.92	0.00	0.00	0.00
13	E_1u	1484	1460	5.92	0.00	0.00	0.00
14	E_1u	1045	1027	3.95	0.00	0.00	0.00
14	E_1u	1045	1027	3.95	0.00	0.00	0.00
15	E_2g	3116	3065	0.00	139.88	0.75	0.86
15	E_2g	3116	3065	0.00	139.89	0.75	0.86
16	E_2g	1613	1586	0.00	10.37	0.75	0.86
16	E_2g	1613	1586	0.00	10.37	0.75	0.86
17	E_2g	1175	1155	0.00	10.76	0.75	0.86
17	E_2g	1175	1155	0.00	10.76	0.75	0.86
18	E_2g	601	591	0.00	3.51	0.75	0.86
18	E_2g	601	591	0.00	3.51	0.75	0.86
19	E_2u	928	912	0.00	0.00	0.00	0.00
19	E_2u	928	912	0.00	0.00	0.00	0.00
20	E_2u	398	391	0.00	0.00	0.00	0.00
20	E_2u	398	391	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.403
C2	1.215	0.701
C3	1.215	-0.701
C4	0.000	-1.403
C5	-1.215	-0.701
C6	-1.215	0.701
H7	0.000	2.498
H8	2.163	1.249
H9	2.163	-1.249
H10	0.000	-2.498
H11	-2.163	-1.249
H12	-2.163	1.249

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4029	2.4299	2.8058	2.4299	1.4029	1.0952	2.1689	3.4224	3.9010	3.4224	2.1689
C2	1.4029		1.4029	2.4299	2.8058	2.4299	2.1689	1.0952	2.1689	3.4224	3.9010	3.4224
C3	2.4299	1.4029		1.4029	2.4299	2.8058	3.4224	2.1689	1.0952	2.1689	3.4224	3.9010
C4	2.8058	2.4299	1.4029		1.4029	2.4299	3.9010	3.4224	2.1689	1.0952	2.1689	3.4224
C5	2.4299	2.8058	2.4299	1.4029		1.4029	3.4224	3.9010	3.4224	2.1689	1.0952	2.1689
C6	1.4029	2.4299	2.8058	2.4299	1.4029		2.1689	3.4224	3.9010	3.4224	2.1689	1.0952
H7	1.0952	2.1689	3.4224	3.9010	3.4224	2.1689		2.4981	4.3268	4.9962	4.3268	2.4981
H8	2.1689	1.0952	2.1689	3.4224	3.9010	3.4224	2.4981		2.4981	4.3268	4.9962	4.3268
H9	3.4224	2.1689	1.0952	2.1689	3.4224	3.9010	4.3268	2.4981		2.4981	4.3268	4.9962
H10	3.9010	3.4224	2.1689	1.0952	2.1689	3.4224	4.9962	4.3268	2.4981		2.4981	4.3268
H11	3.4224	3.9010	3.4224	2.1689	1.0952	2.1689	4.3268	4.9962	4.3268	2.4981		2.4981
H12	2.1689	3.4224	3.9010	3.4224	2.1689	1.0952	2.4981	4.3268	4.9962	4.3268	2.4981

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: PBEPBEultrafine/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	-0.137
2	C	-0.137
3	C	-0.137
4	C	-0.137
5	C	-0.137
6	C	-0.137
7	H	0.137
8	H	0.137
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.137

<r²>	129.331
(<r²>)^1/2	11.372

All results from a given calculation for C6H6 (Benzene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)