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	hartrees
Energy at 0K	-232.197301
Energy at 298.15K	-232.203499
HF Energy	-232.197301
Nuclear repulsion energy	202.194011

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	3110	3098	0.00	444.92	0.13	0.23
2	A_1g	980	976	0.00	59.23	0.09	0.17
3	A_2g	1345	1340	0.00	0.00	0.75	0.86
4	A_2u	665	662	101.71	0.00	0.00	0.00
5	B_1u	3074	3062	0.00	0.00	0.00	0.00
6	B_1u	998	994	0.00	0.00	0.00	0.00
7	B_2g	975	971	0.00	0.00	0.75	0.86
8	B_2g	701	698	0.00	0.00	0.75	0.86
9	B_2u	1305	1300	0.00	0.00	0.00	0.00
10	B_2u	1150	1146	0.00	0.00	0.00	0.00
11	E_1g	830	827	0.00	1.69	0.75	0.86
11	E_1g	830	827	0.00	1.69	0.75	0.86
12	E_1u	3099	3087	53.96	0.00	0.00	0.00
12	E_1u	3099	3087	53.95	0.00	0.00	0.00
13	E_1u	1468	1462	7.07	0.00	0.00	0.00
13	E_1u	1468	1462	7.07	0.00	0.00	0.00
14	E_1u	1028	1024	4.72	0.00	0.00	0.00
14	E_1u	1028	1024	4.72	0.00	0.00	0.00
15	E_2g	3083	3071	0.00	160.10	0.75	0.86
15	E_2g	3083	3071	0.00	160.10	0.75	0.86
16	E_2g	1574	1568	0.00	9.56	0.75	0.86
16	E_2g	1574	1568	0.00	9.56	0.75	0.86
17	E_2g	1167	1162	0.00	7.30	0.75	0.86
17	E_2g	1167	1162	0.00	7.30	0.75	0.86
18	E_2g	608	605	0.00	3.85	0.75	0.86
18	E_2g	608	605	0.00	3.85	0.75	0.86
19	E_2u	938	934	0.00	0.00	0.00	0.00
19	E_2u	938	934	0.00	0.00	0.00	0.00
20	E_2u	399	398	0.00	0.00	0.00	0.00
20	E_2u	399	398	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.404
C2	1.216	0.702
C3	1.216	-0.702
C4	0.000	-1.404
C5	-1.216	-0.702
C6	-1.216	0.702
H7	0.000	2.495
H8	2.161	1.247
H9	2.161	-1.247
H10	0.000	-2.495
H11	-2.161	-1.247
H12	-2.161	1.247

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4038	2.4314	2.8076	2.4314	1.4038	1.0910	2.1662	3.4200	3.8986	3.4200	2.1662
C2	1.4038		1.4038	2.4314	2.8076	2.4314	2.1662	1.0910	2.1662	3.4200	3.8986	3.4200
C3	2.4314	1.4038		1.4038	2.4314	2.8076	3.4200	2.1662	1.0910	2.1662	3.4200	3.8986
C4	2.8076	2.4314	1.4038		1.4038	2.4314	3.8986	3.4200	2.1662	1.0910	2.1662	3.4200
C5	2.4314	2.8076	2.4314	1.4038		1.4038	3.4200	3.8986	3.4200	2.1662	1.0910	2.1662
C6	1.4038	2.4314	2.8076	2.4314	1.4038		2.1662	3.4200	3.8986	3.4200	2.1662	1.0910
H7	1.0910	2.1662	3.4200	3.8986	3.4200	2.1662		2.4948	4.3211	4.9895	4.3211	2.4948
H8	2.1662	1.0910	2.1662	3.4200	3.8986	3.4200	2.4948		2.4948	4.3211	4.9895	4.3211
H9	3.4200	2.1662	1.0910	2.1662	3.4200	3.8986	4.3211	2.4948		2.4948	4.3211	4.9895
H10	3.8986	3.4200	2.1662	1.0910	2.1662	3.4200	4.9895	4.3211	2.4948		2.4948	4.3211
H11	3.4200	3.8986	3.4200	2.1662	1.0910	2.1662	4.3211	4.9895	4.3211	2.4948		2.4948
H12	2.1662	3.4200	3.8986	3.4200	2.1662	1.0910	2.4948	4.3211	4.9895	4.3211	2.4948

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: BLYP/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	-0.085
2	C	-0.085
3	C	-0.085
4	C	-0.085
5	C	-0.085
6	C	-0.085
7	H	0.085
8	H	0.085
9	H	0.085
10	H	0.085
11	H	0.085
12	H	0.085

<r²>	129.965
(<r²>)^1/2	11.400

All results from a given calculation for C6H6 (Benzene)

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

States and conformations

All results from a given calculation for C₆H₆ (Benzene)