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	hartrees
Energy at 0K	-232.017134
Energy at 298.15K	-232.023341
HF Energy	-232.017134
Nuclear repulsion energy	202.985011

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	3123	3088	0.00	447.25	0.10	0.18
2	A_1g	995	983	0.00	87.63	0.03	0.05
3	A_2g	1332	1317	0.00	0.00	0.75	0.86
4	A_2u	665	658	105.48	0.00	0.00	0.00
5	B_1u	3088	3053	0.00	0.00	0.00	0.00
6	B_1u	994	983	0.00	0.00	0.00	0.00
7	B_2g	981	970	0.00	0.02	0.75	0.86
8	B_2g	702	694	0.00	0.00	0.75	0.86
9	B_2u	1342	1327	0.00	0.00	0.00	0.00
10	B_2u	1136	1123	0.00	0.00	0.00	0.00
11	E_1g	838	828	0.00	0.19	0.75	0.86
11	E_1g	838	828	0.00	0.33	0.75	0.86
12	E_1u	3113	3078	33.78	0.00	0.00	0.00
12	E_1u	3113	3078	33.78	0.00	0.00	0.00
13	E_1u	1465	1449	5.83	0.00	0.00	0.00
13	E_1u	1465	1449	5.83	0.00	0.00	0.00
14	E_1u	1035	1023	5.60	0.00	0.00	0.00
14	E_1u	1035	1023	5.60	0.00	0.00	0.00
15	E_2g	3098	3063	0.00	136.74	0.75	0.86
15	E_2g	3098	3063	0.00	137.19	0.75	0.86
16	E_2g	1590	1572	0.00	12.36	0.75	0.86
16	E_2g	1590	1572	0.00	12.15	0.75	0.86
17	E_2g	1160	1147	0.00	6.38	0.75	0.86
17	E_2g	1160	1147	0.00	6.56	0.75	0.86
18	E_2g	599	593	0.00	2.32	0.75	0.86
18	E_2g	599	593	0.00	2.28	0.75	0.86
19	E_2u	954	944	0.00	0.00	0.00	0.00
19	E_2u	954	944	0.00	0.00	0.00	0.00
20	E_2u	395	391	0.00	0.00	0.00	0.00
20	E_2u	395	391	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		1.3974	2.4203	2.7948	2.4203	1.3974	1.0908	2.1603	3.4089	3.8856	3.4089	2.1603
C2	1.3974		1.3974	2.4203	2.7948	2.4203	2.1603	1.0908	2.1603	3.4089	3.8856	3.4089
C3	2.4203	1.3974		1.3974	2.4203	2.7948	3.4089	2.1603	1.0908	2.1603	3.4089	3.8856
C4	2.7948	2.4203	1.3974		1.3974	2.4203	3.8856	3.4089	2.1603	1.0908	2.1603	3.4089
C5	2.4203	2.7948	2.4203	1.3974		1.3974	3.4089	3.8856	3.4089	2.1603	1.0908	2.1603
C6	1.3974	2.4203	2.7948	2.4203	1.3974		2.1603	3.4089	3.8856	3.4089	2.1603	1.0908
H7	1.0908	2.1603	3.4089	3.8856	3.4089	2.1603		2.4882	4.3097	4.9764	4.3097	2.4882
H8	2.1603	1.0908	2.1603	3.4089	3.8856	3.4089	2.4882		2.4882	4.3097	4.9764	4.3097
H9	3.4089	2.1603	1.0908	2.1603	3.4089	3.8856	4.3097	2.4882		2.4882	4.3097	4.9764
H10	3.8856	3.4089	2.1603	1.0908	2.1603	3.4089	4.9764	4.3097	2.4882		2.4882	4.3097
H11	3.4089	3.8856	3.4089	2.1603	1.0908	2.1603	4.3097	4.9764	4.3097	2.4882		2.4882
H12	2.1603	3.4089	3.8856	3.4089	2.1603	1.0908	2.4882	4.3097	4.9764	4.3097	2.4882

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-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	-0.459
2	C	-0.459
3	C	-0.459
4	C	-0.459
5	C	-0.459
6	C	-0.459
7	H	0.459
8	H	0.459
9	H	0.459
10	H	0.459
11	H	0.459
12	H	0.459

<r²>	129.194
(<r²>)^1/2	11.366

All results from a given calculation for C6H6 (Benzene)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)