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	hartrees
Energy at 0K	-231.992665
Energy at 298.15K	-231.998998
HF Energy	-231.992665
Nuclear repulsion energy	203.706205

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	3234	3086	0.00	378.78	0.10	0.18
2	A_1g	1034	987	0.00	52.98	0.10	0.18
3	A_2g	1377	1314	0.00	0.00	0.75	0.86
4	A_2u	695	663	88.85	0.00	0.00	0.00
5	B_1u	3198	3052	0.00	0.00	0.00	0.00
6	B_1u	1016	970	0.00	0.00	0.00	0.00
7	B_2g	1020	973	0.00	0.00	0.75	0.86
8	B_2g	723	690	0.00	0.00	0.75	0.86
9	B_2u	1387	1324	0.00	0.00	0.00	0.00
10	B_2u	1179	1125	0.00	0.00	0.00	0.00
11	E_1g	869	830	0.00	5.30	0.75	0.86
11	E_1g	869	830	0.00	5.30	0.75	0.86
12	E_1u	3224	3076	37.67	0.00	0.00	0.00
12	E_1u	3224	3076	37.66	0.00	0.00	0.00
13	E_1u	1529	1459	8.10	0.00	0.00	0.00
13	E_1u	1529	1459	8.10	0.00	0.00	0.00
14	E_1u	1076	1027	4.51	0.00	0.00	0.00
14	E_1u	1076	1027	4.51	0.00	0.00	0.00
15	E_2g	3208	3061	0.00	133.06	0.75	0.86
15	E_2g	3208	3061	0.00	133.06	0.75	0.86
16	E_2g	1677	1600	0.00	10.77	0.75	0.86
16	E_2g	1677	1600	0.00	10.77	0.75	0.86
17	E_2g	1205	1150	0.00	9.94	0.75	0.86
17	E_2g	1205	1150	0.00	9.94	0.75	0.86
18	E_2g	619	591	0.00	3.54	0.75	0.86
18	E_2g	619	591	0.00	3.54	0.75	0.86
19	E_2u	982	938	0.00	0.00	0.00	0.00
19	E_2u	982	938	0.00	0.00	0.00	0.00
20	E_2u	413	394	0.00	0.00	0.00	0.00
20	E_2u	413	394	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.393
C2	1.206	0.696
C3	1.206	-0.696
C4	0.000	-1.393
C5	-1.206	-0.696
C6	-1.206	0.696
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		1.3926	2.4121	2.7852	2.4121	1.3926	1.0862	2.1522	3.3965	3.8714	3.3965	2.1522
C2	1.3926		1.3926	2.4121	2.7852	2.4121	2.1522	1.0862	2.1522	3.3965	3.8714	3.3965
C3	2.4121	1.3926		1.3926	2.4121	2.7852	3.3965	2.1522	1.0862	2.1522	3.3965	3.8714
C4	2.7852	2.4121	1.3926		1.3926	2.4121	3.8714	3.3965	2.1522	1.0862	2.1522	3.3965
C5	2.4121	2.7852	2.4121	1.3926		1.3926	3.3965	3.8714	3.3965	2.1522	1.0862	2.1522
C6	1.3926	2.4121	2.7852	2.4121	1.3926		2.1522	3.3965	3.8714	3.3965	2.1522	1.0862
H7	1.0862	2.1522	3.3965	3.8714	3.3965	2.1522		2.4788	4.2935	4.9577	4.2935	2.4788
H8	2.1522	1.0862	2.1522	3.3965	3.8714	3.3965	2.4788		2.4788	4.2935	4.9577	4.2935
H9	3.3965	2.1522	1.0862	2.1522	3.3965	3.8714	4.2935	2.4788		2.4788	4.2935	4.9577
H10	3.8714	3.3965	2.1522	1.0862	2.1522	3.3965	4.9577	4.2935	2.4788		2.4788	4.2935
H11	3.3965	3.8714	3.3965	2.1522	1.0862	2.1522	4.2935	4.9577	4.2935	2.4788		2.4788
H12	2.1522	3.3965	3.8714	3.3965	2.1522	1.0862	2.4788	4.2935	4.9577	4.2935	2.4788

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/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	-0.122
2	C	-0.122
3	C	-0.122
4	C	-0.122
5	C	-0.122
6	C	-0.122
7	H	0.122
8	H	0.122
9	H	0.122
10	H	0.122
11	H	0.122
12	H	0.122

<r²>	127.657
(<r²>)^1/2	11.299

All results from a given calculation for C6H6 (Benzene)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Benzene)