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	hartrees
Energy at 0K	-232.042671
Energy at 298.15K	-232.049015
HF Energy	-232.042671
Nuclear repulsion energy	204.379495

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	3212	3212	0.00	370.85	0.09	0.16
2	A_1g	1029	1029	0.00	83.73	0.01	0.03
3	A_2g	1377	1377	0.00	0.00	0.75	0.86
4	A_2u	693	693	112.52	0.00	0.00	0.00
5	B_1u	3176	3176	0.00	0.00	0.00	0.00
6	B_1u	1024	1024	0.00	0.00	0.00	0.00
7	B_2g	1029	1029	0.00	0.00	0.75	0.86
8	B_2g	729	729	0.00	0.00	0.75	0.86
9	B_2u	1365	1365	0.00	0.00	0.00	0.00
10	B_2u	1167	1167	0.00	0.00	0.00	0.00
11	E_1g	873	873	0.00	0.37	0.75	0.86
11	E_1g	873	873	0.00	0.25	0.75	0.86
12	E_1u	3202	3202	28.48	0.00	0.00	0.00
12	E_1u	3202	3202	28.48	0.00	0.00	0.00
13	E_1u	1519	1519	7.45	0.00	0.00	0.00
13	E_1u	1519	1519	7.45	0.00	0.00	0.00
14	E_1u	1069	1069	5.69	0.00	0.00	0.00
14	E_1u	1069	1069	5.70	0.00	0.00	0.00
15	E_2g	3186	3186	0.00	118.53	0.75	0.86
15	E_2g	3186	3186	0.00	120.44	0.75	0.86
16	E_2g	1659	1659	0.00	14.27	0.75	0.86
16	E_2g	1659	1659	0.00	14.94	0.75	0.86
17	E_2g	1196	1196	0.00	9.72	0.75	0.86
17	E_2g	1196	1196	0.00	9.36	0.75	0.86
18	E_2g	617	617	0.00	1.73	0.75	0.86
18	E_2g	617	617	0.00	1.71	0.75	0.86
19	E_2u	1002	1002	0.00	0.00	0.00	0.00
19	E_2u	1002	1002	0.00	0.00	0.00	0.00
20	E_2u	412	412	0.00	0.00	0.00	0.00
20	E_2u	412	412	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.388
C2	1.202	0.694
C3	1.202	-0.694
C4	0.000	-1.388
C5	-1.202	-0.694
C6	-1.202	0.694
H7	0.000	2.471
H8	2.140	1.236
H9	2.140	-1.236
H10	0.000	-2.471
H11	-2.140	-1.236
H12	-2.140	1.236

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3878	2.4038	2.7756	2.4038	1.3878	1.0835	2.1456	3.3858	3.8592	3.3858	2.1456
C2	1.3878		1.3878	2.4038	2.7756	2.4038	2.1456	1.0835	2.1456	3.3857	3.8592	3.3858
C3	2.4038	1.3878		1.3878	2.4038	2.7756	3.3857	2.1456	1.0835	2.1456	3.3858	3.8592
C4	2.7756	2.4038	1.3878		1.3878	2.4038	3.8592	3.3858	2.1456	1.0835	2.1456	3.3858
C5	2.4038	2.7756	2.4038	1.3878		1.3878	3.3857	3.8592	3.3858	2.1456	1.0835	2.1456
C6	1.3878	2.4038	2.7756	2.4038	1.3878		2.1456	3.3858	3.8592	3.3857	2.1456	1.0835
H7	1.0835	2.1456	3.3857	3.8592	3.3857	2.1456		2.4713	4.2805	4.9427	4.2805	2.4713
H8	2.1456	1.0835	2.1456	3.3858	3.8592	3.3858	2.4713		2.4713	4.2805	4.9427	4.2805
H9	3.3858	2.1456	1.0835	2.1456	3.3858	3.8592	4.2805	2.4713		2.4713	4.2805	4.9427
H10	3.8592	3.3857	2.1456	1.0835	2.1456	3.3857	4.9427	4.2805	2.4713		2.4713	4.2805
H11	3.3858	3.8592	3.3858	2.1456	1.0835	2.1456	4.2805	4.9427	4.2805	2.4713		2.4713
H12	2.1456	3.3858	3.8592	3.3858	2.1456	1.0835	2.4713	4.2805	4.9427	4.2805	2.4713

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: PBE1PBE/daug-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	-0.391
2	C	-0.391
3	C	-0.391
4	C	-0.391
5	C	-0.391
6	C	-0.391
7	H	0.391
8	H	0.391
9	H	0.391
10	H	0.391
11	H	0.391
12	H	0.391

<r²>	127.509
(<r²>)^1/2	11.292

All results from a given calculation for C6H6 (Benzene)

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)