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	hartrees
Energy at 0K	-232.258202
Energy at 298.15K	-232.264525
HF Energy	-232.258202
Nuclear repulsion energy	203.241179

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	3208	3082	0.00	382.23	0.10	0.18
2	A_1g	1020	980	0.00	52.86	0.10	0.18
3	A_2g	1381	1327	0.00	0.00	0.75	0.86
4	A_2u	695	668	74.24	0.00	0.00	0.00
5	B_1u	3172	3048	0.00	0.00	0.00	0.00
6	B_1u	1018	978	0.00	0.00	0.00	0.00
7	B_2g	1013	974	0.00	0.00	0.75	0.86
8	B_2g	718	690	0.00	0.00	0.75	0.86
9	B_2u	1356	1302	0.00	0.00	0.00	0.00
10	B_2u	1180	1133	0.00	0.00	0.00	0.00
11	E_1g	865	832	0.00	6.15	0.75	0.86
11	E_1g	865	832	0.00	6.15	0.75	0.86
12	E_1u	3197	3072	46.62	0.00	0.00	0.00
12	E_1u	3197	3072	46.61	0.00	0.00	0.00
13	E_1u	1524	1465	6.62	0.00	0.00	0.00
13	E_1u	1524	1465	6.62	0.00	0.00	0.00
14	E_1u	1066	1025	3.39	0.00	0.00	0.00
14	E_1u	1066	1025	3.39	0.00	0.00	0.00
15	E_2g	3182	3057	0.00	136.69	0.75	0.86
15	E_2g	3182	3057	0.00	136.69	0.75	0.86
16	E_2g	1653	1588	0.00	11.73	0.75	0.86
16	E_2g	1653	1588	0.00	11.73	0.75	0.86
17	E_2g	1203	1155	0.00	10.22	0.75	0.86
17	E_2g	1203	1155	0.00	10.22	0.75	0.86
18	E_2g	621	597	0.00	3.55	0.75	0.86
18	E_2g	621	597	0.00	3.55	0.75	0.86
19	E_2u	975	937	0.00	0.00	0.00	0.00
19	E_2u	975	937	0.00	0.00	0.00	0.00
20	E_2u	415	398	0.00	0.00	0.00	0.00
20	E_2u	415	398	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.396
C2	1.209	0.698
C3	1.209	-0.698
C4	0.000	-1.396
C5	-1.209	-0.698
C6	-1.209	0.698
H7	0.000	2.483
H8	2.150	1.241
H9	2.150	-1.241
H10	0.000	-2.483
H11	-2.150	-1.241
H12	-2.150	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3963	2.4185	2.7927	2.4185	1.3963	1.0863	2.1556	3.4029	3.8790	3.4029	2.1556
C2	1.3963		1.3963	2.4185	2.7927	2.4185	2.1556	1.0863	2.1556	3.4029	3.8790	3.4029
C3	2.4185	1.3963		1.3963	2.4185	2.7927	3.4029	2.1556	1.0863	2.1556	3.4029	3.8790
C4	2.7927	2.4185	1.3963		1.3963	2.4185	3.8790	3.4029	2.1556	1.0863	2.1556	3.4029
C5	2.4185	2.7927	2.4185	1.3963		1.3963	3.4029	3.8790	3.4029	2.1556	1.0863	2.1556
C6	1.3963	2.4185	2.7927	2.4185	1.3963		2.1556	3.4029	3.8790	3.4029	2.1556	1.0863
H7	1.0863	2.1556	3.4029	3.8790	3.4029	2.1556		2.4827	4.3001	4.9653	4.3001	2.4827
H8	2.1556	1.0863	2.1556	3.4029	3.8790	3.4029	2.4827		2.4827	4.3001	4.9653	4.3001
H9	3.4029	2.1556	1.0863	2.1556	3.4029	3.8790	4.3001	2.4827		2.4827	4.3001	4.9653
H10	3.8790	3.4029	2.1556	1.0863	2.1556	3.4029	4.9653	4.3001	2.4827		2.4827	4.3001
H11	3.4029	3.8790	3.4029	2.1556	1.0863	2.1556	4.3001	4.9653	4.3001	2.4827		2.4827
H12	2.1556	3.4029	3.8790	3.4029	2.1556	1.0863	2.4827	4.3001	4.9653	4.3001	2.4827

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/6-31G**

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	-0.084
2	C	-0.084
3	C	-0.084
4	C	-0.084
5	C	-0.084
6	C	-0.084
7	H	0.084
8	H	0.084
9	H	0.084
10	H	0.084
11	H	0.084
12	H	0.084

<r²>	128.300
(<r²>)^1/2	11.327

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Benzene)