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	hartrees
Energy at 0K	-230.710564
Energy at 298.15K	-230.717027
HF Energy	-230.710564
Nuclear repulsion energy	203.570980

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	3245	3125	0.00	312.65	0.10	0.18
2	A_1g	1029	992	0.00	50.88	0.11	0.20
3	A_2g	1433	1381	0.00	0.00	0.75	0.86
4	A_2u	703	677	139.92	0.00	0.00	0.00
5	B_1u	3205	3088	0.00	0.00	0.00	0.00
6	B_1u	1067	1027	0.00	0.00	0.00	0.00
7	B_2g	1058	1020	0.00	0.00	0.75	0.86
8	B_2g	759	731	0.00	0.00	0.75	0.86
9	B_2u	1349	1299	0.00	0.00	0.00	0.00
10	B_2u	1231	1186	0.00	0.00	0.00	0.00
11	E_1g	886	853	0.00	5.62	0.75	0.86
11	E_1g	886	853	0.00	5.62	0.75	0.86
12	E_1u	3231	3113	25.38	0.00	0.00	0.00
12	E_1u	3231	3113	25.37	0.00	0.00	0.00
13	E_1u	1545	1488	14.23	0.00	0.00	0.00
13	E_1u	1545	1488	14.23	0.00	0.00	0.00
14	E_1u	1079	1040	5.11	0.00	0.00	0.00
14	E_1u	1079	1040	5.11	0.00	0.00	0.00
15	E_2g	3215	3097	0.00	115.13	0.75	0.86
15	E_2g	3215	3097	0.00	115.13	0.75	0.86
16	E_2g	1650	1589	0.00	11.63	0.75	0.86
16	E_2g	1650	1589	0.00	11.63	0.75	0.86
17	E_2g	1243	1197	0.00	7.91	0.75	0.86
17	E_2g	1243	1197	0.00	7.90	0.75	0.86
18	E_2g	648	624	0.00	3.47	0.75	0.86
18	E_2g	648	624	0.00	3.47	0.75	0.86
19	E_2u	1018	981	0.00	0.00	0.00	0.00
19	E_2u	1018	981	0.00	0.00	0.00	0.00
20	E_2u	422	407	0.00	0.00	0.00	0.00
20	E_2u	422	407	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.394
C2	1.207	0.697
C3	1.207	-0.697
C4	0.000	-1.394
C5	-1.207	-0.697
C6	-1.207	0.697
H7	0.000	2.479
H8	2.147	1.239
H9	2.147	-1.239
H10	0.000	-2.479
H11	-2.147	-1.239
H12	-2.147	1.239

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3941	2.4146	2.7882	2.4146	1.3941	1.0845	2.1521	3.3974	3.8727	3.3974	2.1521
C2	1.3941		1.3941	2.4146	2.7881	2.4146	2.1521	1.0845	2.1521	3.3974	3.8727	3.3974
C3	2.4146	1.3941		1.3941	2.4146	2.7881	3.3974	2.1521	1.0845	2.1521	3.3974	3.8727
C4	2.7882	2.4146	1.3941		1.3941	2.4146	3.8727	3.3974	2.1521	1.0845	2.1521	3.3974
C5	2.4146	2.7881	2.4146	1.3941		1.3941	3.3974	3.8727	3.3974	2.1521	1.0845	2.1521
C6	1.3941	2.4146	2.7881	2.4146	1.3941		2.1521	3.3974	3.8727	3.3974	2.1521	1.0845
H7	1.0845	2.1521	3.3974	3.8727	3.3974	2.1521		2.4786	4.2931	4.9572	4.2931	2.4786
H8	2.1521	1.0845	2.1521	3.3974	3.8727	3.3974	2.4786		2.4786	4.2931	4.9572	4.2931
H9	3.3974	2.1521	1.0845	2.1521	3.3974	3.8727	4.2931	2.4786		2.4786	4.2931	4.9572
H10	3.8727	3.3974	2.1521	1.0845	2.1521	3.3974	4.9572	4.2931	2.4786		2.4786	4.2931
H11	3.3974	3.8727	3.3974	2.1521	1.0845	2.1521	4.2931	4.9572	4.2931	2.4786		2.4786
H12	2.1521	3.3974	3.8727	3.3974	2.1521	1.0845	2.4786	4.2931	4.9572	4.2931	2.4786

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: HSEh1PBE/3-21G

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	-0.219
2	C	-0.219
3	C	-0.219
4	C	-0.219
5	C	-0.219
6	C	-0.219
7	H	0.219
8	H	0.219
9	H	0.219
10	H	0.219
11	H	0.219
12	H	0.219

<r²>	128.006
(<r²>)^1/2	11.314

All results from a given calculation for C6H6 (Benzene)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)