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	hartrees
Energy at 0K	-232.014670
Energy at 298.15K	-232.020877
HF Energy	-232.014670
Nuclear repulsion energy	203.016518

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	3124	3103	0.00	449.37	0.12	0.21
2	A_1g	996	989	0.00	63.66	0.07	0.14
3	A_2g	1335	1326	0.00	0.00	0.75	0.86
4	A_2u	663	659	98.11	0.00	0.00	0.00
5	B_1u	3089	3068	0.00	0.00	0.00	0.00
6	B_1u	995	988	0.00	0.00	0.00	0.00
7	B_2g	980	973	0.00	0.00	0.75	0.86
8	B_2g	706	701	0.00	0.00	0.75	0.86
9	B_2u	1344	1334	0.00	0.00	0.00	0.00
10	B_2u	1140	1132	0.00	0.00	0.00	0.00
11	E_1g	834	828	0.00	0.69	0.75	0.86
11	E_1g	834	828	0.00	0.69	0.75	0.86
12	E_1u	3114	3093	37.91	0.00	0.00	0.00
12	E_1u	3114	3093	37.90	0.00	0.00	0.00
13	E_1u	1469	1459	7.12	0.00	0.00	0.00
13	E_1u	1469	1459	7.12	0.00	0.00	0.00
14	E_1u	1037	1029	5.24	0.00	0.00	0.00
14	E_1u	1037	1029	5.24	0.00	0.00	0.00
15	E_2g	3099	3077	0.00	144.68	0.75	0.86
15	E_2g	3099	3077	0.00	144.66	0.75	0.86
16	E_2g	1594	1583	0.00	8.59	0.75	0.86
16	E_2g	1594	1583	0.00	8.58	0.75	0.86
17	E_2g	1163	1155	0.00	7.40	0.75	0.86
17	E_2g	1163	1155	0.00	7.41	0.75	0.86
18	E_2g	601	597	0.00	3.33	0.75	0.86
18	E_2g	601	597	0.00	3.31	0.75	0.86
19	E_2u	945	939	0.00	0.00	0.00	0.00
19	E_2u	945	939	0.00	0.00	0.00	0.00
20	E_2u	396	394	0.00	0.00	0.00	0.00
20	E_2u	396	394	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.397
C2	1.210	0.699
C3	1.210	-0.699
C4	0.000	-1.397
C5	-1.210	-0.699
C6	-1.210	0.699
H7	0.000	2.488
H8	2.155	1.244
H9	2.155	-1.244
H10	0.000	-2.488
H11	-2.155	-1.244
H12	-2.155	1.244

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3971	2.4198	2.7942	2.4198	1.3971	1.0910	2.1602	3.4086	3.8852	3.4086	2.1602
C2	1.3971		1.3971	2.4198	2.7942	2.4198	2.1602	1.0910	2.1602	3.4086	3.8852	3.4086
C3	2.4198	1.3971		1.3971	2.4198	2.7942	3.4086	2.1602	1.0910	2.1602	3.4086	3.8852
C4	2.7942	2.4198	1.3971		1.3971	2.4198	3.8852	3.4086	2.1602	1.0910	2.1602	3.4086
C5	2.4198	2.7942	2.4198	1.3971		1.3971	3.4086	3.8852	3.4086	2.1602	1.0910	2.1602
C6	1.3971	2.4198	2.7942	2.4198	1.3971		2.1602	3.4086	3.8852	3.4086	2.1602	1.0910
H7	1.0910	2.1602	3.4086	3.8852	3.4086	2.1602		2.4881	4.3095	4.9762	4.3095	2.4881
H8	2.1602	1.0910	2.1602	3.4086	3.8852	3.4086	2.4881		2.4881	4.3095	4.9762	4.3095
H9	3.4086	2.1602	1.0910	2.1602	3.4086	3.8852	4.3095	2.4881		2.4881	4.3095	4.9762
H10	3.8852	3.4086	2.1602	1.0910	2.1602	3.4086	4.9762	4.3095	2.4881		2.4881	4.3095
H11	3.4086	3.8852	3.4086	2.1602	1.0910	2.1602	4.3095	4.9762	4.3095	2.4881		2.4881
H12	2.1602	3.4086	3.8852	3.4086	2.1602	1.0910	2.4881	4.3095	4.9762	4.3095	2.4881

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/cc-pVTZ

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	-0.098
2	C	-0.098
3	C	-0.098
4	C	-0.098
5	C	-0.098
6	C	-0.098
7	H	0.098
8	H	0.098
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098

<r²>	128.958
(<r²>)^1/2	11.356

All results from a given calculation for C6H6 (Benzene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)