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	hartrees
Energy at 0K	-231.963056
Energy at 298.15K	-231.969225
HF Energy	-231.963056
Nuclear repulsion energy	201.838024

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	3135	3116	0.00	471.13	0.09	0.17
2	A_1g	995	989	0.00	89.04	0.03	0.06
3	A_2g	1305	1297	0.00	0.00	0.75	0.86
4	A_2u	655	651	107.43	0.00	0.00	0.00
5	B_1u	3102	3083	0.00	0.00	0.00	0.00
6	B_1u	968	962	0.00	0.00	0.00	0.00
7	B_2g	969	963	0.00	0.00	0.75	0.86
8	B_2g	703	699	0.00	0.00	0.75	0.86
9	B_2u	1361	1353	0.00	0.00	0.00	0.00
10	B_2u	1130	1123	0.00	0.00	0.00	0.00
11	E_1g	825	820	0.00	0.43	0.75	0.86
11	E_1g	825	820	0.00	0.43	0.75	0.86
12	E_1u	3125	3106	35.47	0.00	0.00	0.00
12	E_1u	3125	3106	35.47	0.00	0.00	0.00
13	E_1u	1447	1438	5.54	0.00	0.00	0.00
13	E_1u	1447	1438	5.54	0.00	0.00	0.00
14	E_1u	1031	1025	6.15	0.00	0.00	0.00
14	E_1u	1031	1025	6.15	0.00	0.00	0.00
15	E_2g	3110	3091	0.00	141.34	0.75	0.86
15	E_2g	3110	3091	0.00	141.39	0.75	0.86
16	E_2g	1592	1583	0.00	11.82	0.75	0.86
16	E_2g	1592	1583	0.00	11.94	0.75	0.86
17	E_2g	1153	1146	0.00	7.52	0.75	0.86
17	E_2g	1153	1146	0.00	7.58	0.75	0.86
18	E_2g	594	591	0.00	2.29	0.75	0.86
18	E_2g	594	591	0.00	2.27	0.75	0.86
19	E_2u	942	936	0.00	0.00	0.00	0.00
19	E_2u	942	936	0.00	0.00	0.00	0.00
20	E_2u	394	392	0.00	0.00	0.00	0.00
20	E_2u	394	392	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	2.504
H8	2.168	1.252
H9	2.168	-1.252
H10	0.000	-2.504
H11	-2.168	-1.252
H12	-2.168	1.252

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4049	2.4334	2.8099	2.4334	1.4049	1.0987	2.1736	3.4292	3.9086	3.4292	2.1736
C2	1.4049		1.4049	2.4334	2.8099	2.4334	2.1736	1.0987	2.1736	3.4292	3.9086	3.4292
C3	2.4334	1.4049		1.4049	2.4334	2.8099	3.4292	2.1736	1.0987	2.1736	3.4292	3.9086
C4	2.8099	2.4334	1.4049		1.4049	2.4334	3.9086	3.4292	2.1736	1.0987	2.1736	3.4292
C5	2.4334	2.8099	2.4334	1.4049		1.4049	3.4292	3.9086	3.4292	2.1736	1.0987	2.1736
C6	1.4049	2.4334	2.8099	2.4334	1.4049		2.1736	3.4292	3.9086	3.4292	2.1736	1.0987
H7	1.0987	2.1736	3.4292	3.9086	3.4292	2.1736		2.5037	4.3365	5.0073	4.3365	2.5037
H8	2.1736	1.0987	2.1736	3.4292	3.9086	3.4292	2.5037		2.5037	4.3365	5.0073	4.3365
H9	3.4292	2.1736	1.0987	2.1736	3.4292	3.9086	4.3365	2.5037		2.5037	4.3365	5.0073
H10	3.9086	3.4292	2.1736	1.0987	2.1736	3.4292	5.0073	4.3365	2.5037		2.5037	4.3365
H11	3.4292	3.9086	3.4292	2.1736	1.0987	2.1736	4.3365	5.0073	4.3365	2.5037		2.5037
H12	2.1736	3.4292	3.9086	3.4292	2.1736	1.0987	2.5037	4.3365	5.0073	4.3365	2.5037

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/aug-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	0.678
2	C	0.678
3	C	0.678
4	C	0.678
5	C	0.678
6	C	0.678
7	H	-0.678
8	H	-0.678
9	H	-0.678
10	H	-0.678
11	H	-0.678
12	H	-0.678

<r²>	130.475
(<r²>)^1/2	11.423

All results from a given calculation for C6H6 (Benzene)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)