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	hartrees
Energy at 0K	-230.858896
Energy at 298.15K	-230.865165
HF Energy	-230.858896
Nuclear repulsion energy	201.667552

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	3138	3117	0.00	335.72	0.10	0.19
2	A_1g	980	974	0.00	51.25	0.11	0.20
3	A_2g	1399	1389	0.00	0.00	0.75	0.86
4	A_2u	672	668	103.59	0.00	0.00	0.00
5	B_1u	3099	3079	0.00	0.00	0.00	0.00
6	B_1u	1034	1027	0.00	0.00	0.00	0.00
7	B_2g	998	992	0.00	0.00	0.75	0.86
8	B_2g	729	724	0.00	0.00	0.75	0.86
9	B_2u	1282	1274	0.00	0.00	0.00	0.00
10	B_2u	1200	1192	0.00	0.00	0.00	0.00
11	E_1g	841	835	0.00	7.55	0.75	0.86
11	E_1g	841	835	0.00	7.55	0.75	0.86
12	E_1u	3124	3104	42.09	0.00	0.00	0.00
12	E_1u	3124	3104	42.10	0.00	0.00	0.00
13	E_1u	1495	1485	9.40	0.00	0.00	0.00
13	E_1u	1495	1485	9.40	0.00	0.00	0.00
14	E_1u	1036	1029	3.52	0.00	0.00	0.00
14	E_1u	1036	1029	3.52	0.00	0.00	0.00
15	E_2g	3108	3087	0.00	126.38	0.75	0.86
15	E_2g	3108	3087	0.00	126.38	0.75	0.86
16	E_2g	1565	1555	0.00	13.13	0.75	0.86
16	E_2g	1565	1555	0.00	13.13	0.75	0.86
17	E_2g	1204	1197	0.00	8.72	0.75	0.86
17	E_2g	1204	1197	0.00	8.72	0.75	0.86
18	E_2g	629	625	0.00	3.42	0.75	0.86
18	E_2g	629	625	0.00	3.42	0.75	0.86
19	E_2u	959	953	0.00	0.00	0.00	0.00
19	E_2u	959	953	0.00	0.00	0.00	0.00
20	E_2u	409	406	0.00	0.00	0.00	0.00
20	E_2u	409	406	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.408
C2	1.219	0.704
C3	1.219	-0.704
C4	0.000	-1.408
C5	-1.219	-0.704
C6	-1.219	0.704
H7	0.000	2.499
H8	2.165	1.250
H9	2.165	-1.250
H10	0.000	-2.499
H11	-2.165	-1.250
H12	-2.165	1.250

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4080	2.4387	2.8160	2.4387	1.4080	1.0914	2.1703	3.4276	3.9074	3.4276	2.1703
C2	1.4080		1.4080	2.4387	2.8160	2.4387	2.1703	1.0914	2.1703	3.4276	3.9074	3.4276
C3	2.4387	1.4080		1.4080	2.4387	2.8160	3.4276	2.1703	1.0914	2.1703	3.4276	3.9074
C4	2.8160	2.4387	1.4080		1.4080	2.4387	3.9074	3.4276	2.1703	1.0914	2.1703	3.4276
C5	2.4387	2.8160	2.4387	1.4080		1.4080	3.4276	3.9074	3.4276	2.1703	1.0914	2.1703
C6	1.4080	2.4387	2.8160	2.4387	1.4080		2.1703	3.4276	3.9074	3.4276	2.1703	1.0914
H7	1.0914	2.1703	3.4276	3.9074	3.4276	2.1703		2.4994	4.3291	4.9988	4.3291	2.4994
H8	2.1703	1.0914	2.1703	3.4276	3.9074	3.4276	2.4994		2.4994	4.3291	4.9988	4.3291
H9	3.4276	2.1703	1.0914	2.1703	3.4276	3.9074	4.3291	2.4994		2.4994	4.3291	4.9988
H10	3.9074	3.4276	2.1703	1.0914	2.1703	3.4276	4.9988	4.3291	2.4994		2.4994	4.3291
H11	3.4276	3.9074	3.4276	2.1703	1.0914	2.1703	4.3291	4.9988	4.3291	2.4994		2.4994
H12	2.1703	3.4276	3.9074	3.4276	2.1703	1.0914	2.4994	4.3291	4.9988	4.3291	2.4994

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/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	-0.163
2	C	-0.163
3	C	-0.163
4	C	-0.163
5	C	-0.163
6	C	-0.163
7	H	0.163
8	H	0.163
9	H	0.163
10	H	0.163
11	H	0.163
12	H	0.163

<r²>	130.207
(<r²>)^1/2	11.411

All results from a given calculation for C6H6 (Benzene)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)