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	hartrees
Energy at 0K	-232.165752
Energy at 298.15K	-232.171956
HF Energy	-232.165752
Nuclear repulsion energy	203.227074

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	3138	3097	0.00	430.37	0.10	0.18
2	A_1g	994	981	0.00	85.60	0.02	0.04
3	A_2g	1349	1332	0.00	0.00	0.75	0.86
4	A_2u	667	659	105.85	0.00	0.00	0.00
5	B_1u	3098	3058	0.00	0.00	0.00	0.00
6	B_1u	926	914	0.00	0.00	0.00	0.00
7	B_2g	988	975	0.00	0.00	0.75	0.86
8	B_2g	684	675	0.00	0.00	0.75	0.86
9	B_2u	1332	1315	0.00	0.00	0.00	0.00
10	B_2u	1156	1141	0.00	0.00	0.00	0.00
11	E_1g	840	830	0.00	1.08	0.75	0.86
11	E_1g	840	830	0.00	1.05	0.75	0.86
12	E_1u	3128	3087	48.54	0.00	0.00	0.00
12	E_1u	3128	3087	48.54	0.00	0.00	0.00
13	E_1u	1478	1459	5.19	0.00	0.00	0.00
13	E_1u	1478	1459	5.18	0.00	0.00	0.00
14	E_1u	1039	1025	4.97	0.00	0.00	0.00
14	E_1u	1039	1025	4.97	0.00	0.00	0.00
15	E_2g	3111	3071	0.00	133.44	0.75	0.86
15	E_2g	3111	3071	0.00	133.40	0.75	0.86
16	E_2g	1592	1571	0.00	12.48	0.75	0.86
16	E_2g	1592	1571	0.00	12.56	0.75	0.86
17	E_2g	1176	1160	0.00	5.59	0.75	0.86
17	E_2g	1176	1160	0.00	5.56	0.75	0.86
18	E_2g	607	599	0.00	2.97	0.75	0.86
18	E_2g	607	599	0.00	3.03	0.75	0.86
19	E_2u	962	950	0.00	0.00	0.00	0.00
19	E_2u	962	950	0.00	0.00	0.00	0.00
20	E_2u	398	392	0.00	0.00	0.00	0.00
20	E_2u	398	392	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.396
C2	1.209	0.698
C3	1.209	-0.698
C4	0.000	-1.396
C5	-1.209	-0.698
C6	-1.209	0.698
H7	0.000	2.483
H8	2.150	1.241
H9	2.150	-1.241
H10	0.000	-2.483
H11	-2.150	-1.241
H12	-2.150	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3964	2.4186	2.7928	2.4186	1.3964	1.0866	2.1559	3.4033	3.8794	3.4033	2.1559
C2	1.3964		1.3964	2.4186	2.7928	2.4186	2.1559	1.0866	2.1559	3.4033	3.8794	3.4033
C3	2.4186	1.3964		1.3964	2.4186	2.7928	3.4033	2.1559	1.0866	2.1559	3.4033	3.8794
C4	2.7928	2.4186	1.3964		1.3964	2.4186	3.8794	3.4033	2.1559	1.0866	2.1559	3.4033
C5	2.4186	2.7928	2.4186	1.3964		1.3964	3.4033	3.8794	3.4033	2.1559	1.0866	2.1559
C6	1.3964	2.4186	2.7928	2.4186	1.3964		2.1559	3.4033	3.8794	3.4033	2.1559	1.0866
H7	1.0866	2.1559	3.4033	3.8794	3.4033	2.1559		2.4830	4.3007	4.9660	4.3007	2.4830
H8	2.1559	1.0866	2.1559	3.4033	3.8794	3.4033	2.4830		2.4830	4.3007	4.9660	4.3007
H9	3.4033	2.1559	1.0866	2.1559	3.4033	3.8794	4.3007	2.4830		2.4830	4.3007	4.9660
H10	3.8794	3.4033	2.1559	1.0866	2.1559	3.4033	4.9660	4.3007	2.4830		2.4830	4.3007
H11	3.4033	3.8794	3.4033	2.1559	1.0866	2.1559	4.3007	4.9660	4.3007	2.4830		2.4830
H12	2.1559	3.4033	3.8794	3.4033	2.1559	1.0866	2.4830	4.3007	4.9660	4.3007	2.4830

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: B97D3/6-311+G(3df,2p)

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	-0.098
2	C	-0.098
3	C	-0.098
4	C	-0.098
5	C	-0.098
6	C	-0.098
7	H	0.098
8	H	0.098
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098

<r²>	128.876
(<r²>)^1/2	11.352

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Benzene)