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	hartrees
Energy at 0K	-232.351248
Energy at 298.15K	-232.357621
HF Energy	-232.351248
Nuclear repulsion energy	204.076238

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	3191	3092	0.00	411.11	0.10	0.18
2	A_1g	1013	982	0.00	88.04	0.03	0.05
3	A_2g	1391	1348	0.00	0.00	0.75	0.86
4	A_2u	692	671	109.67	0.00	0.00	0.00
5	B_1u	3157	3059	0.00	0.00	0.00	0.00
6	B_1u	1032	1000	0.00	0.00	0.00	0.00
7	B_2g	1030	998	0.00	0.00	0.75	0.86
8	B_2g	732	709	0.00	0.00	0.75	0.86
9	B_2u	1333	1292	0.00	0.00	0.00	0.00
10	B_2u	1176	1140	0.00	0.00	0.00	0.00
11	E_1g	870	843	0.00	0.60	0.75	0.86
11	E_1g	870	843	0.00	0.65	0.75	0.86
12	E_1u	3181	3082	34.40	0.00	0.00	0.00
12	E_1u	3181	3082	34.40	0.00	0.00	0.00
13	E_1u	1518	1471	6.32	0.00	0.00	0.00
13	E_1u	1518	1471	6.33	0.00	0.00	0.00
14	E_1u	1061	1028	5.10	0.00	0.00	0.00
14	E_1u	1061	1028	5.10	0.00	0.00	0.00
15	E_2g	3166	3068	0.00	126.99	0.75	0.86
15	E_2g	3166	3068	0.00	127.28	0.75	0.86
16	E_2g	1635	1584	0.00	14.33	0.75	0.86
16	E_2g	1635	1584	0.00	14.24	0.75	0.86
17	E_2g	1200	1163	0.00	5.20	0.75	0.86
17	E_2g	1200	1163	0.00	4.98	0.75	0.86
18	E_2g	625	605	0.00	2.39	0.75	0.86
18	E_2g	625	605	0.00	2.38	0.75	0.86
19	E_2u	1001	970	0.00	0.00	0.00	0.00
19	E_2u	1001	970	0.00	0.00	0.00	0.00
20	E_2u	415	402	0.00	0.00	0.00	0.00
20	E_2u	415	402	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.391
C2	1.204	0.695
C3	1.204	-0.695
C4	0.000	-1.391
C5	-1.204	-0.695
C6	-1.204	0.695
H7	0.000	2.472
H8	2.141	1.236
H9	2.141	-1.236
H10	0.000	-2.472
H11	-2.141	-1.236
H12	-2.141	1.236

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3907	2.4088	2.7814	2.4088	1.3907	1.0815	2.1465	3.3888	3.8629	3.3888	2.1465
C2	1.3907		1.3907	2.4088	2.7814	2.4088	2.1465	1.0815	2.1465	3.3888	3.8629	3.3888
C3	2.4088	1.3907		1.3907	2.4088	2.7814	3.3888	2.1465	1.0815	2.1465	3.3888	3.8629
C4	2.7814	2.4088	1.3907		1.3907	2.4088	3.8629	3.3888	2.1465	1.0815	2.1465	3.3888
C5	2.4088	2.7814	2.4088	1.3907		1.3907	3.3888	3.8629	3.3888	2.1465	1.0815	2.1465
C6	1.3907	2.4088	2.7814	2.4088	1.3907		2.1465	3.3888	3.8629	3.3888	2.1465	1.0815
H7	1.0815	2.1465	3.3888	3.8629	3.3888	2.1465		2.4722	4.2819	4.9443	4.2819	2.4722
H8	2.1465	1.0815	2.1465	3.3888	3.8629	3.3888	2.4722		2.4722	4.2819	4.9443	4.2819
H9	3.3888	2.1465	1.0815	2.1465	3.3888	3.8629	4.2819	2.4722		2.4722	4.2819	4.9443
H10	3.8629	3.3888	2.1465	1.0815	2.1465	3.3888	4.9443	4.2819	2.4722		2.4722	4.2819
H11	3.3888	3.8629	3.3888	2.1465	1.0815	2.1465	4.2819	4.9443	4.2819	2.4722		2.4722
H12	2.1465	3.3888	3.8629	3.3888	2.1465	1.0815	2.4722	4.2819	4.9443	4.2819	2.4722

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: B3LYP/aug-cc-pVQZ

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	-0.417
2	C	-0.417
3	C	-0.417
4	C	-0.417
5	C	-0.417
6	C	-0.417
7	H	0.417
8	H	0.417
9	H	0.417
10	H	0.417
11	H	0.417
12	H	0.417

<r²>	128.086
(<r²>)^1/2	11.318

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)