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	hartrees
Energy at 0K	-232.026733
Energy at 298.15K	-232.033062
HF Energy	-232.026733
Nuclear repulsion energy	203.984032

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	3218	3088	0.00	393.43	0.12	0.22
2	A_1g	1029	987	0.00	57.16	0.09	0.17
3	A_2g	1383	1327	0.00	0.00	0.75	0.86
4	A_2u	687	659	126.31	0.00	0.00	0.00
5	B_1u	3180	3052	0.00	0.00	0.00	0.00
6	B_1u	1024	982	0.00	0.00	0.00	0.00
7	B_2g	1011	970	0.00	0.00	0.75	0.86
8	B_2g	725	696	0.00	0.00	0.75	0.86
9	B_2u	1372	1317	0.00	0.00	0.00	0.00
10	B_2u	1178	1131	0.00	0.00	0.00	0.00
11	E_1g	862	827	0.00	0.77	0.75	0.86
11	E_1g	862	827	0.00	0.77	0.75	0.86
12	E_1u	3207	3077	50.33	0.00	0.00	0.00
12	E_1u	3207	3077	50.34	0.00	0.00	0.00
13	E_1u	1526	1464	9.45	0.00	0.00	0.00
13	E_1u	1526	1464	9.45	0.00	0.00	0.00
14	E_1u	1072	1028	6.17	0.00	0.00	0.00
14	E_1u	1072	1028	6.17	0.00	0.00	0.00
15	E_2g	3190	3061	0.00	138.25	0.75	0.86
15	E_2g	3190	3061	0.00	138.25	0.75	0.86
16	E_2g	1668	1601	0.00	8.76	0.75	0.86
16	E_2g	1668	1601	0.00	8.76	0.75	0.86
17	E_2g	1204	1155	0.00	6.05	0.75	0.86
17	E_2g	1204	1155	0.00	6.05	0.75	0.86
18	E_2g	622	596	0.00	4.05	0.75	0.86
18	E_2g	622	596	0.00	4.05	0.75	0.86
19	E_2u	972	932	0.00	0.00	0.00	0.00
19	E_2u	972	932	0.00	0.00	0.00	0.00
20	E_2u	412	396	0.00	0.00	0.00	0.00
20	E_2u	412	396	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.390
C2	1.204	0.695
C3	1.204	-0.695
C4	0.000	-1.390
C5	-1.204	-0.695
C6	-1.204	0.695
H7	0.000	2.476
H8	2.144	1.238
H9	2.144	-1.238
H10	0.000	-2.476
H11	-2.144	-1.238
H12	-2.144	1.238

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3905	2.4084	2.7810	2.4084	1.3905	1.0858	2.1499	3.3924	3.8667	3.3924	2.1499
C2	1.3905		1.3905	2.4084	2.7809	2.4084	2.1499	1.0858	2.1499	3.3924	3.8667	3.3924
C3	2.4084	1.3905		1.3905	2.4084	2.7809	3.3924	2.1499	1.0858	2.1499	3.3924	3.8667
C4	2.7810	2.4084	1.3905		1.3905	2.4084	3.8667	3.3924	2.1499	1.0858	2.1499	3.3924
C5	2.4084	2.7809	2.4084	1.3905		1.3905	3.3924	3.8667	3.3924	2.1499	1.0858	2.1499
C6	1.3905	2.4084	2.7809	2.4084	1.3905		2.1499	3.3924	3.8667	3.3924	2.1499	1.0858
H7	1.0858	2.1499	3.3924	3.8667	3.3924	2.1499		2.4762	4.2890	4.9525	4.2890	2.4762
H8	2.1499	1.0858	2.1499	3.3924	3.8667	3.3924	2.4762		2.4762	4.2890	4.9525	4.2890
H9	3.3924	2.1499	1.0858	2.1499	3.3924	3.8667	4.2890	2.4762		2.4762	4.2890	4.9525
H10	3.8667	3.3924	2.1499	1.0858	2.1499	3.3924	4.9525	4.2890	2.4762		2.4762	4.2890
H11	3.3924	3.8667	3.3924	2.1499	1.0858	2.1499	4.2890	4.9525	4.2890	2.4762		2.4762
H12	2.1499	3.3924	3.8667	3.3924	2.1499	1.0858	2.4762	4.2890	4.9525	4.2890	2.4762

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/6-311G*

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	-0.204
2	C	-0.204
3	C	-0.204
4	C	-0.204
5	C	-0.204
6	C	-0.204
7	H	0.204
8	H	0.204
9	H	0.204
10	H	0.204
11	H	0.204
12	H	0.204

<r²>	127.699
(<r²>)^1/2	11.300

All results from a given calculation for C6H6 (Benzene)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)