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	hartrees
Energy at 0K	-232.087465
Energy at 298.15K	-232.093733
HF Energy	-232.087465
Nuclear repulsion energy	201.257709

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	3142	3118	0.00	386.29	0.10	0.18
2	A_1g	987	980	0.00	55.10	0.11	0.20
3	A_2g	1381	1370	0.00	0.00	0.75	0.86
4	A_2u	683	678	87.54	0.00	0.00	0.00
5	B_1u	3099	3075	0.00	0.00	0.00	0.00
6	B_1u	1018	1011	0.00	0.00	0.00	0.00
7	B_2g	999	991	0.00	0.00	0.75	0.86
8	B_2g	713	707	0.00	0.00	0.75	0.86
9	B_2u	1331	1321	0.00	0.00	0.00	0.00
10	B_2u	1189	1179	0.00	0.00	0.00	0.00
11	E_1g	851	845	0.00	7.40	0.75	0.86
11	E_1g	851	845	0.00	7.40	0.75	0.86
12	E_1u	3127	3103	68.45	0.00	0.00	0.00
12	E_1u	3127	3103	68.45	0.00	0.00	0.00
13	E_1u	1496	1485	6.36	0.00	0.00	0.00
13	E_1u	1496	1485	6.36	0.00	0.00	0.00
14	E_1u	1044	1036	3.19	0.00	0.00	0.00
14	E_1u	1044	1036	3.19	0.00	0.00	0.00
15	E_2g	3109	3085	0.00	142.73	0.75	0.86
15	E_2g	3109	3085	0.00	142.73	0.75	0.86
16	E_2g	1591	1578	0.00	13.22	0.75	0.86
16	E_2g	1591	1578	0.00	13.22	0.75	0.86
17	E_2g	1199	1190	0.00	10.56	0.75	0.86
17	E_2g	1199	1190	0.00	10.56	0.75	0.86
18	E_2g	622	617	0.00	3.56	0.75	0.86
18	E_2g	622	617	0.00	3.55	0.75	0.86
19	E_2u	954	947	0.00	0.00	0.00	0.00
19	E_2u	954	947	0.00	0.00	0.00	0.00
20	E_2u	408	405	0.00	0.00	0.00	0.00
20	E_2u	408	405	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.411
C2	1.222	0.705
C3	1.222	-0.705
C4	0.000	-1.411
C5	-1.222	-0.705
C6	-1.222	0.705
H7	0.000	2.504
H8	2.169	1.252
H9	2.169	-1.252
H10	0.000	-2.504
H11	-2.169	-1.252
H12	-2.169	1.252

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4110	2.4438	2.8219	2.4438	1.4110	1.0933	2.1745	3.4344	3.9152	3.4344	2.1745
C2	1.4110		1.4110	2.4438	2.8219	2.4438	2.1745	1.0933	2.1745	3.4344	3.9152	3.4344
C3	2.4438	1.4110		1.4110	2.4438	2.8219	3.4344	2.1745	1.0933	2.1745	3.4344	3.9152
C4	2.8219	2.4438	1.4110		1.4110	2.4438	3.9152	3.4344	2.1745	1.0933	2.1745	3.4344
C5	2.4438	2.8219	2.4438	1.4110		1.4110	3.4344	3.9152	3.4344	2.1745	1.0933	2.1745
C6	1.4110	2.4438	2.8219	2.4438	1.4110		2.1745	3.4344	3.9152	3.4344	2.1745	1.0933
H7	1.0933	2.1745	3.4344	3.9152	3.4344	2.1745		2.5042	4.3375	5.0085	4.3375	2.5042
H8	2.1745	1.0933	2.1745	3.4344	3.9152	3.4344	2.5042		2.5042	4.3375	5.0085	4.3375
H9	3.4344	2.1745	1.0933	2.1745	3.4344	3.9152	4.3375	2.5042		2.5042	4.3375	5.0085
H10	3.9152	3.4344	2.1745	1.0933	2.1745	3.4344	5.0085	4.3375	2.5042		2.5042	4.3375
H11	3.4344	3.9152	3.4344	2.1745	1.0933	2.1745	4.3375	5.0085	4.3375	2.5042		2.5042
H12	2.1745	3.4344	3.9152	3.4344	2.1745	1.0933	2.5042	4.3375	5.0085	4.3375	2.5042

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/6-31G

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	-0.095
2	C	-0.095
3	C	-0.095
4	C	-0.095
5	C	-0.095
6	C	-0.095
7	H	0.095
8	H	0.095
9	H	0.095
10	H	0.095
11	H	0.095
12	H	0.095

<r²>	130.632
(<r²>)^1/2	11.429

All results from a given calculation for C6H6 (Benzene)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)