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	hartrees
Energy at 0K	-232.335779
Energy at 298.15K	-232.342124
HF Energy	-232.335779
Nuclear repulsion energy	204.025840

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	3191	0.00	398.04	0.10	0.18
2	A_1g	1014	1014	0.00	92.16	0.02	0.04
3	A_2g	1387	1387	0.00	0.00	0.75	0.86
4	A_2u	693	693	109.60	0.00	0.00	0.00
5	B_1u	3157	3157	0.00	0.00	0.00	0.00
6	B_1u	1030	1030	0.00	0.00	0.00	0.00
7	B_2g	1026	1026	0.00	0.00	0.75	0.86
8	B_2g	725	725	0.00	0.00	0.75	0.86
9	B_2u	1334	1334	0.00	0.00	0.00	0.00
10	B_2u	1174	1174	0.00	0.00	0.00	0.00
11	E_1g	869	869	0.00	0.27	0.75	0.86
11	E_1g	869	869	0.00	0.28	0.75	0.86
12	E_1u	3181	3181	34.52	0.00	0.00	0.00
12	E_1u	3181	3181	34.53	0.00	0.00	0.00
13	E_1u	1517	1517	6.33	0.00	0.00	0.00
13	E_1u	1517	1517	6.33	0.00	0.00	0.00
14	E_1u	1061	1061	5.12	0.00	0.00	0.00
14	E_1u	1061	1061	5.12	0.00	0.00	0.00
15	E_2g	3166	3166	0.00	126.43	0.75	0.86
15	E_2g	3166	3166	0.00	128.00	0.75	0.86
16	E_2g	1633	1633	0.00	16.44	0.75	0.86
16	E_2g	1633	1633	0.00	16.08	0.75	0.86
17	E_2g	1198	1198	0.00	7.91	0.75	0.86
17	E_2g	1198	1198	0.00	8.19	0.75	0.86
18	E_2g	623	623	0.00	1.88	0.75	0.86
18	E_2g	623	623	0.00	1.88	0.75	0.86
19	E_2u	999	999	0.00	0.00	0.00	0.00
19	E_2u	999	999	0.00	0.00	0.00	0.00
20	E_2u	415	415	0.00	0.00	0.00	0.00
20	E_2u	415	415	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.391
C2	1.205	0.696
C3	1.205	-0.696
C4	0.000	-1.391
C5	-1.205	-0.696
C6	-1.205	0.696
H7	0.000	2.473
H8	2.142	1.236
H9	2.142	-1.236
H10	0.000	-2.473
H11	-2.142	-1.236
H12	-2.142	1.236

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3910	2.4093	2.7820	2.4093	1.3910	1.0819	2.1472	3.3897	3.8639	3.3897	2.1472
C2	1.3910		1.3910	2.4093	2.7820	2.4093	2.1472	1.0819	2.1472	3.3897	3.8639	3.3897
C3	2.4093	1.3910		1.3910	2.4093	2.7820	3.3897	2.1472	1.0819	2.1472	3.3897	3.8639
C4	2.7820	2.4093	1.3910		1.3910	2.4093	3.8639	3.3897	2.1472	1.0819	2.1472	3.3897
C5	2.4093	2.7820	2.4093	1.3910		1.3910	3.3897	3.8639	3.3897	2.1472	1.0819	2.1472
C6	1.3910	2.4093	2.7820	2.4093	1.3910		2.1472	3.3897	3.8639	3.3897	2.1472	1.0819
H7	1.0819	2.1472	3.3897	3.8639	3.3897	2.1472		2.4729	4.2832	4.9458	4.2832	2.4729
H8	2.1472	1.0819	2.1472	3.3897	3.8639	3.3897	2.4729		2.4729	4.2832	4.9458	4.2832
H9	3.3897	2.1472	1.0819	2.1472	3.3897	3.8639	4.2832	2.4729		2.4729	4.2832	4.9458
H10	3.8639	3.3897	2.1472	1.0819	2.1472	3.3897	4.9458	4.2832	2.4729		2.4729	4.2832
H11	3.3897	3.8639	3.3897	2.1472	1.0819	2.1472	4.2832	4.9458	4.2832	2.4729		2.4729
H12	2.1472	3.3897	3.8639	3.3897	2.1472	1.0819	2.4729	4.2832	4.9458	4.2832	2.4729

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/daug-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	-0.344
2	C	-0.344
3	C	-0.344
4	C	-0.344
5	C	-0.344
6	C	-0.344
7	H	0.344
8	H	0.344
9	H	0.344
10	H	0.344
11	H	0.344
12	H	0.344

<r²>	128.150
(<r²>)^1/2	11.320

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)