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	hartrees
Energy at 0K	-232.153890
Energy at 298.15K	-232.160055
HF Energy	-232.153890
Nuclear repulsion energy	201.523867

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	3124	3107	0.00	461.94	0.13	0.22
2	A_1g	979	973	0.00	89.23	0.01	0.03
3	A_2g	1339	1332	0.00	0.00	0.75	0.86
4	A_2u	666	663	115.52	0.00	0.00	0.00
5	B_1u	3089	3072	0.00	0.00	0.00	0.00
6	B_1u	989	984	0.00	0.00	0.00	0.00
7	B_2g	973	968	0.00	0.00	0.75	0.86
8	B_2g	689	685	0.00	0.00	0.75	0.86
9	B_2u	1323	1316	0.00	0.00	0.00	0.00
10	B_2u	1150	1144	0.00	0.00	0.00	0.00
11	E_1g	832	828	0.00	1.21	0.75	0.86
11	E_1g	832	828	0.00	1.21	0.75	0.86
12	E_1u	3113	3097	52.04	0.00	0.00	0.00
12	E_1u	3113	3097	52.04	0.00	0.00	0.00
13	E_1u	1469	1461	4.39	0.00	0.00	0.00
13	E_1u	1469	1461	4.39	0.00	0.00	0.00
14	E_1u	1028	1023	5.57	0.00	0.00	0.00
14	E_1u	1028	1023	5.57	0.00	0.00	0.00
15	E_2g	3098	3082	0.00	157.55	0.75	0.86
15	E_2g	3098	3082	0.00	157.56	0.75	0.86
16	E_2g	1578	1569	0.00	13.64	0.75	0.86
16	E_2g	1578	1569	0.00	13.65	0.75	0.86
17	E_2g	1167	1161	0.00	6.14	0.75	0.86
17	E_2g	1167	1161	0.00	6.15	0.75	0.86
18	E_2g	603	600	0.00	4.98	0.75	0.86
18	E_2g	603	600	0.00	4.99	0.75	0.86
19	E_2u	942	937	0.00	0.00	0.00	0.00
19	E_2u	942	937	0.00	0.00	0.00	0.00
20	E_2u	398	396	0.00	0.00	0.00	0.00
20	E_2u	398	396	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.409
C2	1.220	0.704
C3	1.220	-0.704
C4	0.000	-1.409
C5	-1.220	-0.704
C6	-1.220	0.704
H7	0.000	2.502
H8	2.167	1.251
H9	2.167	-1.251
H10	0.000	-2.502
H11	-2.167	-1.251
H12	-2.167	1.251

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4087	2.4400	2.8174	2.4400	1.4087	1.0935	2.1727	3.4308	3.9109	3.4308	2.1727
C2	1.4087		1.4087	2.4400	2.8174	2.4400	2.1727	1.0935	2.1727	3.4308	3.9109	3.4308
C3	2.4400	1.4087		1.4087	2.4400	2.8174	3.4308	2.1727	1.0935	2.1727	3.4308	3.9109
C4	2.8174	2.4400	1.4087		1.4087	2.4400	3.9109	3.4308	2.1727	1.0935	2.1727	3.4308
C5	2.4400	2.8174	2.4400	1.4087		1.4087	3.4308	3.9109	3.4308	2.1727	1.0935	2.1727
C6	1.4087	2.4400	2.8174	2.4400	1.4087		2.1727	3.4308	3.9109	3.4308	2.1727	1.0935
H7	1.0935	2.1727	3.4308	3.9109	3.4308	2.1727		2.5022	4.3339	5.0044	4.3339	2.5022
H8	2.1727	1.0935	2.1727	3.4308	3.9109	3.4308	2.5022		2.5022	4.3339	5.0044	4.3339
H9	3.4308	2.1727	1.0935	2.1727	3.4308	3.9109	4.3339	2.5022		2.5022	4.3339	5.0044
H10	3.9109	3.4308	2.1727	1.0935	2.1727	3.4308	5.0044	4.3339	2.5022		2.5022	4.3339
H11	3.4308	3.9109	3.4308	2.1727	1.0935	2.1727	4.3339	5.0044	4.3339	2.5022		2.5022
H12	2.1727	3.4308	3.9109	3.4308	2.1727	1.0935	2.5022	4.3339	5.0044	4.3339	2.5022

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: BLYP/6-31+G**

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	-0.107
2	C	-0.107
3	C	-0.107
4	C	-0.107
5	C	-0.107
6	C	-0.107
7	H	0.107
8	H	0.107
9	H	0.107
10	H	0.107
11	H	0.107
12	H	0.107

<r²>	131.064
(<r²>)^1/2	11.448

All results from a given calculation for C6H6 (Benzene)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Benzene)