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	hartrees
Energy at 0K	-231.991990
Energy at 298.15K	-231.998177
HF Energy	-231.991990
Nuclear repulsion energy	202.615283

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	3128	3099	0.00	434.39	0.12	0.22
2	A_1g	995	986	0.00	58.73	0.09	0.16
3	A_2g	1329	1317	0.00	0.00	0.75	0.86
4	A_2u	662	656	108.04	0.00	0.00	0.00
5	B_1u	3092	3064	0.00	0.00	0.00	0.00
6	B_1u	988	979	0.00	0.00	0.00	0.00
7	B_2g	975	966	0.00	0.00	0.75	0.86
8	B_2g	702	696	0.00	0.00	0.75	0.86
9	B_2u	1347	1335	0.00	0.00	0.00	0.00
10	B_2u	1141	1130	0.00	0.00	0.00	0.00
11	E_1g	830	822	0.00	1.45	0.75	0.86
11	E_1g	830	822	0.00	1.45	0.75	0.86
12	E_1u	3117	3089	40.88	0.00	0.00	0.00
12	E_1u	3117	3089	40.88	0.00	0.00	0.00
13	E_1u	1465	1452	7.65	0.00	0.00	0.00
13	E_1u	1465	1452	7.65	0.00	0.00	0.00
14	E_1u	1036	1026	5.81	0.00	0.00	0.00
14	E_1u	1036	1026	5.81	0.00	0.00	0.00
15	E_2g	3102	3074	0.00	152.16	0.75	0.86
15	E_2g	3102	3074	0.00	152.16	0.75	0.86
16	E_2g	1596	1582	0.00	8.61	0.75	0.86
16	E_2g	1596	1582	0.00	8.61	0.75	0.86
17	E_2g	1163	1152	0.00	7.54	0.75	0.86
17	E_2g	1163	1152	0.00	7.54	0.75	0.86
18	E_2g	601	596	0.00	3.81	0.75	0.86
18	E_2g	601	596	0.00	3.80	0.75	0.86
19	E_2u	939	931	0.00	0.00	0.00	0.00
19	E_2u	939	931	0.00	0.00	0.00	0.00
20	E_2u	395	392	0.00	0.00	0.00	0.00
20	E_2u	395	392	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.400
C2	1.212	0.700
C3	1.212	-0.700
C4	0.000	-1.400
C5	-1.212	-0.700
C6	-1.212	0.700
H7	0.000	2.493
H8	2.159	1.246
H9	2.159	-1.246
H10	0.000	-2.493
H11	-2.159	-1.246
H12	-2.159	1.246

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4000	2.4248	2.7999	2.4248	1.4000	1.0927	2.1642	3.4151	3.8926	3.4151	2.1642
C2	1.4000		1.4000	2.4248	2.7999	2.4248	2.1642	1.0927	2.1642	3.4151	3.8926	3.4151
C3	2.4248	1.4000		1.4000	2.4248	2.7999	3.4151	2.1642	1.0927	2.1642	3.4151	3.8926
C4	2.7999	2.4248	1.4000		1.4000	2.4248	3.8926	3.4151	2.1642	1.0927	2.1642	3.4151
C5	2.4248	2.7999	2.4248	1.4000		1.4000	3.4151	3.8926	3.4151	2.1642	1.0927	2.1642
C6	1.4000	2.4248	2.7999	2.4248	1.4000		2.1642	3.4151	3.8926	3.4151	2.1642	1.0927
H7	1.0927	2.1642	3.4151	3.8926	3.4151	2.1642		2.4927	4.3174	4.9853	4.3174	2.4927
H8	2.1642	1.0927	2.1642	3.4151	3.8926	3.4151	2.4927		2.4927	4.3174	4.9853	4.3174
H9	3.4151	2.1642	1.0927	2.1642	3.4151	3.8926	4.3174	2.4927		2.4927	4.3174	4.9853
H10	3.8926	3.4151	2.1642	1.0927	2.1642	3.4151	4.9853	4.3174	2.4927		2.4927	4.3174
H11	3.4151	3.8926	3.4151	2.1642	1.0927	2.1642	4.3174	4.9853	4.3174	2.4927		2.4927
H12	2.1642	3.4151	3.8926	3.4151	2.1642	1.0927	2.4927	4.3174	4.9853	4.3174	2.4927

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: PBEPBE/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	-0.097
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>	129.289
(<r²>)^1/2	11.371

All results from a given calculation for C6H6 (Benzene)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Benzene)