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	hartrees
Energy at 0K	-232.053210
Energy at 298.15K	-232.059490
HF Energy	-231.778821
Nuclear repulsion energy	203.412243

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	3216	3216	0.00	405.45	0.13	0.23
2	A_1g	1013	1013	0.00	58.57	0.09	0.17
3	A_2g	1383	1383	0.00	0.00	0.75	0.86
4	A_2u	687	687	112.12	0.00	0.00	0.00
5	B_1u	3180	3180	0.00	0.00	0.00	0.00
6	B_1u	1020	1020	0.00	0.00	0.00	0.00
7	B_2g	966	966	0.00	0.00	0.75	0.86
8	B_2g	659	659	0.00	0.00	0.75	0.86
9	B_2u	1359	1359	0.00	0.00	0.00	0.00
10	B_2u	1177	1177	0.00	0.00	0.00	0.00
11	E_1g	858	858	0.00	0.90	0.75	0.86
11	E_1g	858	858	0.00	0.90	0.75	0.86
12	E_1u	3206	3206	40.69	0.00	0.00	0.00
12	E_1u	3206	3206	40.70	0.00	0.00	0.00
13	E_1u	1516	1516	8.92	0.00	0.00	0.00
13	E_1u	1516	1516	8.92	0.00	0.00	0.00
14	E_1u	1062	1062	4.72	0.00	0.00	0.00
14	E_1u	1062	1062	4.72	0.00	0.00	0.00
15	E_2g	3190	3190	0.00	141.89	0.75	0.86
15	E_2g	3190	3190	0.00	141.90	0.75	0.86
16	E_2g	1642	1642	0.00	9.32	0.75	0.86
16	E_2g	1642	1642	0.00	9.32	0.75	0.86
17	E_2g	1201	1201	0.00	6.57	0.75	0.86
17	E_2g	1201	1201	0.00	6.57	0.75	0.86
18	E_2g	620	620	0.00	3.96	0.75	0.86
18	E_2g	620	620	0.00	3.96	0.75	0.86
19	E_2u	959	959	0.00	0.00	0.00	0.00
19	E_2u	959	959	0.00	0.00	0.00	0.00
20	E_2u	406	406	0.00	0.00	0.00	0.00
20	E_2u	406	406	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	2.479
H8	2.147	1.240
H9	2.147	-1.240
H10	0.000	-2.479
H11	-2.147	-1.240
H12	-2.147	1.240

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3955	2.4171	2.7910	2.4171	1.3955	1.0839	2.1529	3.3992	3.8749	3.3992	2.1529
C2	1.3955		1.3955	2.4171	2.7910	2.4171	2.1529	1.0839	2.1529	3.3992	3.8749	3.3992
C3	2.4171	1.3955		1.3955	2.4171	2.7910	3.3992	2.1529	1.0839	2.1529	3.3992	3.8749
C4	2.7910	2.4171	1.3955		1.3955	2.4171	3.8749	3.3992	2.1529	1.0839	2.1529	3.3992
C5	2.4171	2.7910	2.4171	1.3955		1.3955	3.3992	3.8749	3.3992	2.1529	1.0839	2.1529
C6	1.3955	2.4171	2.7910	2.4171	1.3955		2.1529	3.3992	3.8749	3.3992	2.1529	1.0839
H7	1.0839	2.1529	3.3992	3.8749	3.3992	2.1529		2.4794	4.2944	4.9588	4.2944	2.4794
H8	2.1529	1.0839	2.1529	3.3992	3.8749	3.3992	2.4794		2.4794	4.2944	4.9588	4.2944
H9	3.3992	2.1529	1.0839	2.1529	3.3992	3.8749	4.2944	2.4794		2.4794	4.2944	4.9588
H10	3.8749	3.3992	2.1529	1.0839	2.1529	3.3992	4.9588	4.2944	2.4794		2.4794	4.2944
H11	3.3992	3.8749	3.3992	2.1529	1.0839	2.1529	4.2944	4.9588	4.2944	2.4794		2.4794
H12	2.1529	3.3992	3.8749	3.3992	2.1529	1.0839	2.4794	4.2944	4.9588	4.2944	2.4794

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/6-311G**

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	-0.096
2	C	-0.096
3	C	-0.096
4	C	-0.096
5	C	-0.096
6	C	-0.096
7	H	0.096
8	H	0.096
9	H	0.096
10	H	0.096
11	H	0.096
12	H	0.096

<r²>	128.596
(<r²>)^1/2	11.340

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B2PLYP/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Benzene)