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	hartrees
Energy at 0K	-232.216394
Energy at 298.15K	-232.222580
HF Energy	-232.216394
Nuclear repulsion energy	202.631131

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	3109	3092	0.00	445.45	0.10	0.19
2	A_1g	980	975	0.00	96.80	0.01	0.02
3	A_2g	1348	1340	0.00	0.00	0.75	0.86
4	A_2u	668	664	104.01	0.00	0.00	0.00
5	B_1u	3069	3053	0.00	0.00	0.00	0.00
6	B_1u	914	909	0.00	0.00	0.00	0.00
7	B_2g	985	979	0.00	0.00	0.75	0.86
8	B_2g	686	682	0.00	0.00	0.75	0.86
9	B_2u	1304	1297	0.00	0.00	0.00	0.00
10	B_2u	1152	1145	0.00	0.00	0.00	0.00
11	E_1g	838	833	0.00	1.14	0.75	0.86
11	E_1g	838	833	0.00	1.14	0.75	0.86
12	E_1u	3098	3081	41.32	0.00	0.00	0.00
12	E_1u	3098	3081	41.32	0.00	0.00	0.00
13	E_1u	1469	1461	5.04	0.00	0.00	0.00
13	E_1u	1469	1461	5.04	0.00	0.00	0.00
14	E_1u	1029	1023	4.92	0.00	0.00	0.00
14	E_1u	1029	1023	4.91	0.00	0.00	0.00
15	E_2g	3083	3066	0.00	140.96	0.75	0.86
15	E_2g	3083	3066	0.00	141.00	0.75	0.86
16	E_2g	1569	1561	0.00	12.68	0.75	0.86
16	E_2g	1569	1561	0.00	12.59	0.75	0.86
17	E_2g	1169	1162	0.00	5.88	0.75	0.86
17	E_2g	1169	1162	0.00	5.89	0.75	0.86
18	E_2g	605	601	0.00	3.37	0.75	0.86
18	E_2g	605	601	0.00	3.39	0.75	0.86
19	E_2u	959	954	0.00	0.00	0.00	0.00
19	E_2u	959	954	0.00	0.00	0.00	0.00
20	E_2u	398	396	0.00	0.00	0.00	0.00
20	E_2u	398	396	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.401
C2	1.213	0.700
C3	1.213	-0.700
C4	0.000	-1.401
C5	-1.213	-0.700
C6	-1.213	0.700
H7	0.000	2.489
H8	2.156	1.245
H9	2.156	-1.245
H10	0.000	-2.489
H11	-2.156	-1.245
H12	-2.156	1.245

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4008	2.4262	2.8015	2.4262	1.4008	1.0886	2.1615	3.4126	3.8901	3.4126	2.1615
C2	1.4008		1.4008	2.4262	2.8015	2.4262	2.1615	1.0886	2.1615	3.4126	3.8901	3.4126
C3	2.4262	1.4008		1.4008	2.4262	2.8015	3.4126	2.1615	1.0886	2.1615	3.4126	3.8901
C4	2.8015	2.4262	1.4008		1.4008	2.4262	3.8901	3.4126	2.1615	1.0886	2.1615	3.4126
C5	2.4262	2.8015	2.4262	1.4008		1.4008	3.4126	3.8901	3.4126	2.1615	1.0886	2.1615
C6	1.4008	2.4262	2.8015	2.4262	1.4008		2.1615	3.4126	3.8901	3.4126	2.1615	1.0886
H7	1.0886	2.1615	3.4126	3.8901	3.4126	2.1615		2.4894	4.3117	4.9787	4.3117	2.4894
H8	2.1615	1.0886	2.1615	3.4126	3.8901	3.4126	2.4894		2.4894	4.3117	4.9787	4.3117
H9	3.4126	2.1615	1.0886	2.1615	3.4126	3.8901	4.3117	2.4894		2.4894	4.3117	4.9787
H10	3.8901	3.4126	2.1615	1.0886	2.1615	3.4126	4.9787	4.3117	2.4894		2.4894	4.3117
H11	3.4126	3.8901	3.4126	2.1615	1.0886	2.1615	4.3117	4.9787	4.3117	2.4894		2.4894
H12	2.1615	3.4126	3.8901	3.4126	2.1615	1.0886	2.4894	4.3117	4.9787	4.3117	2.4894

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: BLYP/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	-0.131
2	C	-0.131
3	C	-0.131
4	C	-0.131
5	C	-0.131
6	C	-0.131
7	H	0.131
8	H	0.131
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131

<r²>	129.827
(<r²>)^1/2	11.394

All results from a given calculation for C6H6 (Benzene)

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

States and conformations

All results from a given calculation for C₆H₆ (Benzene)