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	hartrees
Energy at 0K	-232.161056
Energy at 298.15K	-232.167425
HF Energy	-232.161056
Nuclear repulsion energy	203.750002

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	3232	3232	0.00	2180.30	0.11	0.20
2	A_1g	1031	1031	0.00	6.44	0.75	0.86
3	A_2g	1358	1358	0.00	0.00	0.75	0.86
4	A_2u	692	692	109.87	0.00	0.00	0.00
5	B_1u	3196	3196	0.00	0.00	0.00	0.00
6	B_1u	1001	1001	0.00	0.00	0.00	0.00
7	B_2g	1030	1030	0.00	0.00	0.75	0.86
8	B_2g	719	719	0.00	0.00	0.75	0.86
9	B_2u	1386	1386	0.00	0.00	0.00	0.00
10	B_2u	1163	1163	0.00	0.00	0.00	0.00
11	E_1g	876	876	0.00	4.27	0.75	0.86
11	E_1g	876	876	0.00	4.39	0.75	0.86
12	E_1u	3222	3222	32.79	0.00	0.00	0.00
12	E_1u	3222	3222	32.70	0.00	0.00	0.00
13	E_1u	1511	1511	6.46	0.00	0.00	0.00
13	E_1u	1511	1511	6.51	0.00	0.00	0.00
14	E_1u	1072	1072	5.54	0.00	0.00	0.00
14	E_1u	1072	1072	5.59	0.00	0.00	0.00
15	E_2g	3206	3206	0.00	168.73	0.75	0.86
15	E_2g	3206	3206	0.00	168.33	0.75	0.86
16	E_2g	1671	1671	0.00	28.78	0.75	0.86
16	E_2g	1671	1671	0.00	28.57	0.75	0.86
17	E_2g	1191	1191	0.00	0.94	0.75	0.86
17	E_2g	1191	1191	0.00	0.96	0.75	0.86
18	E_2g	610	610	0.00	28.06	0.75	0.86
18	E_2g	610	610	0.00	27.85	0.75	0.86
19	E_2u	1003	1003	0.00	0.00	0.00	0.00
19	E_2u	1003	1003	0.00	0.00	0.00	0.00
20	E_2u	414	414	0.00	0.00	0.00	0.00
20	E_2u	414	414	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.392
C2	1.205	0.696
C3	1.205	-0.696
C4	0.000	-1.392
C5	-1.205	-0.696
C6	-1.205	0.696
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		1.3919	2.4109	2.7839	2.4109	1.3919	1.0875	2.1527	3.3966	3.8714	3.3966	2.1527
C2	1.3919		1.3920	2.4109	2.7839	2.4109	2.1527	1.0875	2.1527	3.3966	3.8714	3.3966
C3	2.4109	1.3920		1.3919	2.4109	2.7839	3.3966	2.1527	1.0875	2.1527	3.3966	3.8714
C4	2.7839	2.4109	1.3919		1.3919	2.4109	3.8714	3.3966	2.1527	1.0875	2.1527	3.3966
C5	2.4109	2.7839	2.4109	1.3919		1.3920	3.3966	3.8714	3.3966	2.1527	1.0875	2.1527
C6	1.3919	2.4109	2.7839	2.4109	1.3920		2.1527	3.3966	3.8714	3.3966	2.1527	1.0875
H7	1.0875	2.1527	3.3966	3.8714	3.3966	2.1527		2.4795	4.2946	4.9590	4.2946	2.4795
H8	2.1527	1.0875	2.1527	3.3966	3.8714	3.3966	2.4795		2.4795	4.2946	4.9590	4.2946
H9	3.3966	2.1527	1.0875	2.1527	3.3966	3.8714	4.2946	2.4795		2.4795	4.2946	4.9590
H10	3.8714	3.3966	2.1527	1.0875	2.1527	3.3966	4.9590	4.2946	2.4795		2.4795	4.2946
H11	3.3966	3.8714	3.3966	2.1527	1.0875	2.1527	4.2946	4.9590	4.2946	2.4795		2.4795
H12	2.1527	3.3966	3.8714	3.3966	2.1527	1.0875	2.4795	4.2946	4.9590	4.2946	2.4795

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: B1B95/daug-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	1.052
2	C	1.052
3	C	1.052
4	C	1.052
5	C	1.052
6	C	1.052
7	H	-1.052
8	H	-1.052
9	H	-1.052
10	H	-1.052
11	H	-1.052
12	H	-1.052

<r²>	128.198
(<r²>)^1/2	11.322

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)