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	hartrees
Energy at 0K	-232.274579
Energy at 298.15K	-232.280911
HF Energy	-232.274579
Nuclear repulsion energy	202.765766

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	3200	3105	0.00	428.87	0.10	0.18
2	A_1g	1013	983	0.00	90.14	0.03	0.06
3	A_2g	1354	1314	0.00	0.00	0.75	0.86
4	A_2u	681	660	112.39	0.00	0.00	0.00
5	B_1u	3167	3073	0.00	0.00	0.00	0.00
6	B_1u	1005	975	0.00	0.00	0.00	0.00
7	B_2g	1016	986	0.00	0.00	0.75	0.86
8	B_2g	729	708	0.00	0.00	0.75	0.86
9	B_2u	1350	1310	0.00	0.00	0.00	0.00
10	B_2u	1164	1130	0.00	0.00	0.00	0.00
11	E_1g	856	831	0.00	0.80	0.75	0.86
11	E_1g	856	831	0.00	0.79	0.75	0.86
12	E_1u	3190	3096	35.28	0.00	0.00	0.00
12	E_1u	3190	3096	35.27	0.00	0.00	0.00
13	E_1u	1492	1448	6.27	0.00	0.00	0.00
13	E_1u	1492	1448	6.27	0.00	0.00	0.00
14	E_1u	1056	1024	5.71	0.00	0.00	0.00
14	E_1u	1056	1024	5.71	0.00	0.00	0.00
15	E_2g	3175	3081	0.00	131.82	0.75	0.86
15	E_2g	3175	3081	0.00	131.85	0.75	0.86
16	E_2g	1633	1585	0.00	14.03	0.75	0.86
16	E_2g	1633	1585	0.00	13.98	0.75	0.86
17	E_2g	1187	1152	0.00	6.28	0.75	0.86
17	E_2g	1187	1152	0.00	6.24	0.75	0.86
18	E_2g	616	598	0.00	2.78	0.75	0.86
18	E_2g	616	598	0.00	2.78	0.75	0.86
19	E_2u	982	953	0.00	0.00	0.00	0.00
19	E_2u	982	953	0.00	0.00	0.00	0.00
20	E_2u	412	400	0.00	0.00	0.00	0.00
20	E_2u	412	400	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.399
C2	1.212	0.700
C3	1.212	-0.700
C4	0.000	-1.399
C5	-1.212	-0.700
C6	-1.212	0.700
H7	0.000	2.490
H8	2.156	1.245
H9	2.156	-1.245
H10	0.000	-2.490
H11	-2.156	-1.245
H12	-2.156	1.245

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3992	2.4234	2.7983	2.4234	1.3992	1.0908	2.1619	3.4120	3.8891	3.4120	2.1619
C2	1.3992		1.3992	2.4234	2.7983	2.4234	2.1619	1.0908	2.1619	3.4120	3.8891	3.4120
C3	2.4234	1.3992		1.3992	2.4234	2.7983	3.4120	2.1619	1.0908	2.1619	3.4120	3.8891
C4	2.7983	2.4234	1.3992		1.3992	2.4234	3.8891	3.4120	2.1619	1.0908	2.1619	3.4120
C5	2.4234	2.7983	2.4234	1.3992		1.3992	3.4120	3.8891	3.4120	2.1619	1.0908	2.1619
C6	1.3992	2.4234	2.7983	2.4234	1.3992		2.1619	3.4120	3.8891	3.4120	2.1619	1.0908
H7	1.0908	2.1619	3.4120	3.8891	3.4120	2.1619		2.4900	4.3128	4.9799	4.3128	2.4900
H8	2.1619	1.0908	2.1619	3.4120	3.8891	3.4120	2.4900		2.4900	4.3128	4.9799	4.3128
H9	3.4120	2.1619	1.0908	2.1619	3.4120	3.8891	4.3128	2.4900		2.4900	4.3128	4.9799
H10	3.8891	3.4120	2.1619	1.0908	2.1619	3.4120	4.9799	4.3128	2.4900		2.4900	4.3128
H11	3.4120	3.8891	3.4120	2.1619	1.0908	2.1619	4.3128	4.9799	4.3128	2.4900		2.4900
H12	2.1619	3.4120	3.8891	3.4120	2.1619	1.0908	2.4900	4.3128	4.9799	4.3128	2.4900

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-pVDZ

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	0.738
2	C	0.738
3	C	0.738
4	C	0.738
5	C	0.738
6	C	0.738
7	H	-0.738
8	H	-0.738
9	H	-0.738
10	H	-0.738
11	H	-0.738
12	H	-0.738

<r²>	129.548
(<r²>)^1/2	11.382

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)