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	hartrees
Energy at 0K	-232.034673
Energy at 298.15K	-232.040992
HF Energy	-232.034673
Nuclear repulsion energy	204.385237

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	3211	3211	0.00	407.22	0.10	0.18
2	A_1g	1028	1028	0.00	86.70	0.02	0.04
3	A_2g	1372	1372	0.00	0.00	0.75	0.86
4	A_2u	691	691	112.55	0.00	0.00	0.00
5	B_1u	3170	3170	0.00	0.00	0.00	0.00
6	B_1u	919	919	0.00	0.00	0.00	0.00
7	B_2g	1026	1026	0.00	0.00	0.75	0.86
8	B_2g	703	703	0.00	0.00	0.75	0.86
9	B_2u	1365	1365	0.00	0.00	0.00	0.00
10	B_2u	1169	1169	0.00	0.00	0.00	0.00
11	E_1g	872	872	0.00	1.00	0.75	0.86
11	E_1g	872	872	0.00	0.98	0.75	0.86
12	E_1u	3201	3201	28.11	0.00	0.00	0.00
12	E_1u	3201	3201	28.11	0.00	0.00	0.00
13	E_1u	1515	1515	7.53	0.00	0.00	0.00
13	E_1u	1515	1515	7.53	0.00	0.00	0.00
14	E_1u	1069	1069	5.72	0.00	0.00	0.00
14	E_1u	1069	1069	5.72	0.00	0.00	0.00
15	E_2g	3185	3185	0.00	122.74	0.75	0.86
15	E_2g	3185	3185	0.00	122.73	0.75	0.86
16	E_2g	1657	1657	0.00	12.31	0.75	0.86
16	E_2g	1657	1657	0.00	12.30	0.75	0.86
17	E_2g	1197	1197	0.00	5.76	0.75	0.86
17	E_2g	1197	1197	0.00	5.77	0.75	0.86
18	E_2g	613	613	0.00	3.11	0.75	0.86
18	E_2g	613	613	0.00	3.11	0.75	0.86
19	E_2u	1001	1001	0.00	0.00	0.00	0.00
19	E_2u	1001	1001	0.00	0.00	0.00	0.00
20	E_2u	409	409	0.00	0.00	0.00	0.00
20	E_2u	409	409	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		1.3877	2.4036	2.7755	2.4036	1.3877	1.0837	2.1457	3.3858	3.8591	3.3858	2.1457
C2	1.3877		1.3877	2.4036	2.7755	2.4036	2.1457	1.0837	2.1457	3.3858	3.8591	3.3858
C3	2.4036	1.3877		1.3877	2.4036	2.7755	3.3858	2.1457	1.0837	2.1457	3.3858	3.8591
C4	2.7755	2.4036	1.3877		1.3877	2.4036	3.8591	3.3858	2.1457	1.0837	2.1457	3.3858
C5	2.4036	2.7755	2.4036	1.3877		1.3877	3.3858	3.8591	3.3858	2.1457	1.0837	2.1457
C6	1.3877	2.4036	2.7755	2.4036	1.3877		2.1457	3.3858	3.8591	3.3858	2.1457	1.0837
H7	1.0837	2.1457	3.3858	3.8591	3.3858	2.1457		2.4714	4.2806	4.9428	4.2806	2.4714
H8	2.1457	1.0837	2.1457	3.3858	3.8591	3.3858	2.4714		2.4714	4.2806	4.9428	4.2806
H9	3.3858	2.1457	1.0837	2.1457	3.3858	3.8591	4.2806	2.4714		2.4714	4.2806	4.9428
H10	3.8591	3.3858	2.1457	1.0837	2.1457	3.3858	4.9428	4.2806	2.4714		2.4714	4.2806
H11	3.3858	3.8591	3.3858	2.1457	1.0837	2.1457	4.2806	4.9428	4.2806	2.4714		2.4714
H12	2.1457	3.3858	3.8591	3.3858	2.1457	1.0837	2.4714	4.2806	4.9428	4.2806	2.4714

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/6-311+G(3df,2p)

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	-0.097
2	C	-0.097
3	C	-0.097
4	C	-0.097
5	C	-0.097
6	C	-0.097
7	H	0.097
8	H	0.097
9	H	0.097
10	H	0.097
11	H	0.097
12	H	0.097

<r²>	127.489
(<r²>)^1/2	11.291

All results from a given calculation for C6H6 (Benzene)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Benzene)