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	hartrees
Energy at 0K	-230.975759
Energy at 298.15K	-230.982201
HF Energy	-230.975759
Nuclear repulsion energy	203.184199

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	3222	3109	0.00	322.05	0.10	0.18
2	A_1g	1015	979	0.00	50.96	0.11	0.20
3	A_2g	1437	1386	0.00	0.00	0.75	0.86
4	A_2u	699	674	117.58	0.00	0.00	0.00
5	B_1u	3184	3072	0.00	0.00	0.00	0.00
6	B_1u	1064	1027	0.00	0.00	0.00	0.00
7	B_2g	1048	1012	0.00	0.00	0.75	0.86
8	B_2g	754	728	0.00	0.00	0.75	0.86
9	B_2u	1317	1270	0.00	0.00	0.00	0.00
10	B_2u	1228	1185	0.00	0.00	0.00	0.00
11	E_1g	878	847	0.00	6.51	0.75	0.86
11	E_1g	878	847	0.00	6.51	0.75	0.86
12	E_1u	3209	3096	33.78	0.00	0.00	0.00
12	E_1u	3209	3096	33.78	0.00	0.00	0.00
13	E_1u	1540	1486	11.71	0.00	0.00	0.00
13	E_1u	1540	1486	11.71	0.00	0.00	0.00
14	E_1u	1069	1031	4.03	0.00	0.00	0.00
14	E_1u	1069	1031	4.03	0.00	0.00	0.00
15	E_2g	3192	3080	0.00	120.18	0.75	0.86
15	E_2g	3192	3080	0.00	120.18	0.75	0.86
16	E_2g	1627	1570	0.00	12.80	0.75	0.86
16	E_2g	1627	1570	0.00	12.80	0.75	0.86
17	E_2g	1238	1195	0.00	8.13	0.75	0.86
17	E_2g	1238	1195	0.00	8.13	0.75	0.86
18	E_2g	648	625	0.00	3.42	0.75	0.86
18	E_2g	648	625	0.00	3.42	0.75	0.86
19	E_2u	1008	973	0.00	0.00	0.00	0.00
19	E_2u	1008	973	0.00	0.00	0.00	0.00
20	E_2u	423	408	0.00	0.00	0.00	0.00
20	E_2u	423	408	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	2.481
H8	2.149	1.241
H9	2.149	-1.241
H10	0.000	-2.481
H11	-2.149	-1.241
H12	-2.149	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3973	2.4202	2.7946	2.4202	1.3973	1.0841	2.1547	3.4025	3.8787	3.4025	2.1547
C2	1.3973		1.3973	2.4202	2.7946	2.4202	2.1547	1.0841	2.1547	3.4025	3.8787	3.4025
C3	2.4202	1.3973		1.3973	2.4202	2.7946	3.4025	2.1547	1.0841	2.1547	3.4025	3.8787
C4	2.7946	2.4202	1.3973		1.3973	2.4202	3.8787	3.4025	2.1547	1.0841	2.1547	3.4025
C5	2.4202	2.7946	2.4202	1.3973		1.3973	3.4025	3.8787	3.4025	2.1547	1.0841	2.1547
C6	1.3973	2.4202	2.7946	2.4202	1.3973		2.1547	3.4025	3.8787	3.4025	2.1547	1.0841
H7	1.0841	2.1547	3.4025	3.8787	3.4025	2.1547		2.4814	4.2979	4.9628	4.2979	2.4814
H8	2.1547	1.0841	2.1547	3.4025	3.8787	3.4025	2.4814		2.4814	4.2979	4.9628	4.2979
H9	3.4025	2.1547	1.0841	2.1547	3.4025	3.8787	4.2979	2.4814		2.4814	4.2979	4.9628
H10	3.8787	3.4025	2.1547	1.0841	2.1547	3.4025	4.9628	4.2979	2.4814		2.4814	4.2979
H11	3.4025	3.8787	3.4025	2.1547	1.0841	2.1547	4.2979	4.9628	4.2979	2.4814		2.4814
H12	2.1547	3.4025	3.8787	3.4025	2.1547	1.0841	2.4814	4.2979	4.9628	4.2979	2.4814

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: B3LYPultrafine/3-21G

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	-0.186
2	C	-0.186
3	C	-0.186
4	C	-0.186
5	C	-0.186
6	C	-0.186
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.186
11	H	0.186
12	H	0.186

<r²>	128.525
(<r²>)^1/2	11.337

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)