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	hartrees
Energy at 0K	-37.463793
Energy at 298.15K	-37.470181
HF Energy	-37.463793
Nuclear repulsion energy	101.542806

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	3246	3246	0.00	318.55	0.24	0.38
2	A_1g	1016	1016	0.00	67.84	0.13	0.22
3	A_2g	1388	1388	0.00	0.00	0.75	0.86
4	A_2u	734	734	190.66	0.00	0.00	0.00
5	B_1u	3183	3183	0.00	0.00	0.00	0.00
6	B_1u	1000	1000	0.00	0.00	0.00	0.00
7	B_2g	1069	1069	0.00	0.00	0.75	0.86
8	B_2g	718	718	0.00	0.00	0.75	0.86
9	B_2u	1391	1391	0.00	0.00	0.00	0.00
10	B_2u	1192	1192	0.00	0.00	0.00	0.00
11	E_1g	920	920	0.00	8.92	0.75	0.86
11	E_1g	920	920	0.00	8.95	0.75	0.86
12	E_1u	3227	3227	101.76	0.00	0.00	0.00
12	E_1u	3227	3227	102.03	0.00	0.00	0.00
13	E_1u	1520	1520	11.86	0.00	0.00	0.00
13	E_1u	1520	1520	11.80	0.00	0.00	0.00
14	E_1u	1073	1073	11.94	0.00	0.00	0.00
14	E_1u	1073	1073	11.95	0.00	0.00	0.00
15	E_2g	3199	3199	0.00	82.54	0.75	0.86
15	E_2g	3199	3199	0.00	83.17	0.75	0.86
16	E_2g	1678	1678	0.00	12.88	0.75	0.86
16	E_2g	1678	1678	0.00	12.92	0.75	0.86
17	E_2g	1216	1216	0.00	4.83	0.75	0.86
17	E_2g	1216	1216	0.00	4.69	0.75	0.86
18	E_2g	610	610	0.00	9.28	0.75	0.86
18	E_2g	610	610	0.00	9.30	0.75	0.86
19	E_2u	1048	1048	0.00	0.00	0.00	0.00
19	E_2u	1048	1048	0.00	0.00	0.00	0.00
20	E_2u	414	414	0.00	0.00	0.00	0.00
20	E_2u	414	414	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.420
C2	1.230	0.710
C3	1.230	-0.710
C4	0.000	-1.420
C5	-1.230	-0.710
C6	-1.230	0.710
H7	0.000	2.512
H8	2.175	1.256
H9	2.175	-1.256
H10	0.000	-2.512
H11	-2.175	-1.256
H12	-2.175	1.256

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4204	2.4602	2.8408	2.4602	1.4204	1.0912	2.1814	3.4487	3.9321	3.4487	2.1814
C2	1.4204		1.4204	2.4602	2.8408	2.4602	2.1814	1.0912	2.1814	3.4487	3.9321	3.4487
C3	2.4602	1.4204		1.4204	2.4602	2.8408	3.4487	2.1814	1.0912	2.1814	3.4487	3.9321
C4	2.8408	2.4602	1.4204		1.4204	2.4602	3.9321	3.4487	2.1814	1.0912	2.1814	3.4487
C5	2.4602	2.8408	2.4602	1.4204		1.4204	3.4487	3.9321	3.4487	2.1814	1.0912	2.1814
C6	1.4204	2.4602	2.8408	2.4602	1.4204		2.1814	3.4487	3.9321	3.4487	2.1814	1.0912
H7	1.0912	2.1814	3.4487	3.9321	3.4487	2.1814		2.5116	4.3503	5.0233	4.3503	2.5116
H8	2.1814	1.0912	2.1814	3.4487	3.9321	3.4487	2.5116		2.5116	4.3503	5.0233	4.3503
H9	3.4487	2.1814	1.0912	2.1814	3.4487	3.9321	4.3503	2.5116		2.5116	4.3503	5.0233
H10	3.9321	3.4487	2.1814	1.0912	2.1814	3.4487	5.0233	4.3503	2.5116		2.5116	4.3503
H11	3.4487	3.9321	3.4487	2.1814	1.0912	2.1814	4.3503	5.0233	4.3503	2.5116		2.5116
H12	2.1814	3.4487	3.9321	3.4487	2.1814	1.0912	2.5116	4.3503	5.0233	4.3503	2.5116

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: wB97X-D/CEP-31G

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	-0.262
2	C	-0.262
3	C	-0.262
4	C	-0.262
5	C	-0.262
6	C	-0.262
7	H	0.262
8	H	0.262
9	H	0.262
10	H	0.262
11	H	0.262
12	H	0.262

<r²>	107.333
(<r²>)^1/2	10.360

All results from a given calculation for C6H6 (Benzene)

using model chemistry: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)