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	hartrees
Energy at 0K	-231.964569
Energy at 298.15K	-231.970777
HF Energy	-231.964569
Nuclear repulsion energy	201.856930

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	3136	3136	0.00	550.78	0.09	0.16
2	A_1g	994	994	0.00	138.15	0.08	0.16
3	A_2g	1311	1311	0.00	0.00	0.75	0.86
4	A_2u	663	663	106.43	0.00	0.00	0.00
5	B_1u	3102	3102	0.00	0.00	0.00	0.00
6	B_1u	971	971	0.00	0.00	0.00	0.00
7	B_2g	982	982	0.00	0.00	0.75	0.86
8	B_2g	695	695	0.00	0.00	0.75	0.86
9	B_2u	1360	1360	0.00	0.00	0.00	0.00
10	B_2u	1130	1130	0.00	0.00	0.00	0.00
11	E_1g	838	838	0.00	2.93	0.75	0.86
11	E_1g	838	838	0.00	2.92	0.75	0.86
12	E_1u	3126	3126	35.41	0.00	0.00	0.00
12	E_1u	3126	3126	35.41	0.00	0.00	0.00
13	E_1u	1451	1451	5.42	0.00	0.00	0.00
13	E_1u	1451	1451	5.42	0.00	0.00	0.00
14	E_1u	1033	1033	6.02	0.00	0.00	0.00
14	E_1u	1033	1033	6.02	0.00	0.00	0.00
15	E_2g	3111	3111	0.00	88.09	0.75	0.86
15	E_2g	3111	3111	0.00	88.10	0.75	0.86
16	E_2g	1594	1594	0.00	15.77	0.75	0.86
16	E_2g	1594	1594	0.00	15.86	0.75	0.86
17	E_2g	1153	1153	0.00	8.40	0.75	0.86
17	E_2g	1153	1153	0.00	8.38	0.75	0.86
18	E_2g	596	596	0.00	0.00	0.75	0.86
18	E_2g	596	596	0.00	0.01	0.75	0.86
19	E_2u	957	957	0.00	0.00	0.00	0.00
19	E_2u	957	957	0.00	0.00	0.00	0.00
20	E_2u	399	399	0.00	0.00	0.00	0.00
20	E_2u	399	399	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.405
C2	1.217	0.702
C3	1.217	-0.702
C4	0.000	-1.405
C5	-1.217	-0.702
C6	-1.217	0.702
H7	0.000	2.503
H8	2.168	1.251
H9	2.168	-1.251
H10	0.000	-2.503
H11	-2.168	-1.251
H12	-2.168	1.251

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4050	2.4335	2.8100	2.4335	1.4050	1.0979	2.1730	3.4285	3.9078	3.4285	2.1730
C2	1.4050		1.4050	2.4335	2.8100	2.4335	2.1730	1.0979	2.1730	3.4285	3.9078	3.4285
C3	2.4335	1.4050		1.4050	2.4335	2.8100	3.4285	2.1730	1.0979	2.1730	3.4285	3.9078
C4	2.8100	2.4335	1.4050		1.4050	2.4335	3.9078	3.4285	2.1730	1.0979	2.1730	3.4285
C5	2.4335	2.8100	2.4335	1.4050		1.4050	3.4285	3.9078	3.4285	2.1730	1.0979	2.1730
C6	1.4050	2.4335	2.8100	2.4335	1.4050		2.1730	3.4285	3.9078	3.4285	2.1730	1.0979
H7	1.0979	2.1730	3.4285	3.9078	3.4285	2.1730		2.5028	4.3350	5.0057	4.3350	2.5028
H8	2.1730	1.0979	2.1730	3.4285	3.9078	3.4285	2.5028		2.5028	4.3350	5.0057	4.3350
H9	3.4285	2.1730	1.0979	2.1730	3.4285	3.9078	4.3350	2.5028		2.5028	4.3350	5.0057
H10	3.9078	3.4285	2.1730	1.0979	2.1730	3.4285	5.0057	4.3350	2.5028		2.5028	4.3350
H11	3.4285	3.9078	3.4285	2.1730	1.0979	2.1730	4.3350	5.0057	4.3350	2.5028		2.5028
H12	2.1730	3.4285	3.9078	3.4285	2.1730	1.0979	2.5028	4.3350	5.0057	4.3350	2.5028

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: PBEPBEultrafine/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	1.084
2	C	1.084
3	C	1.084
4	C	1.084
5	C	1.084
6	C	1.084
7	H	-1.084
8	H	-1.084
9	H	-1.084
10	H	-1.084
11	H	-1.084
12	H	-1.084

<r²>	130.466
(<r²>)^1/2	11.422

All results from a given calculation for C6H6 (Benzene)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)