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	hartrees
Energy at 0K	-232.327739
Energy at 298.15K	-232.334069
HF Energy	-232.327739
Nuclear repulsion energy	204.020415

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	3189	3083	0.00	412.18	0.10	0.19
2	A_1g	1013	980	0.00	92.46	0.01	0.03
3	A_2g	1384	1338	0.00	0.00	0.75	0.86
4	A_2u	691	668	110.00	0.00	0.00	0.00
5	B_1u	3150	3046	0.00	0.00	0.00	0.00
6	B_1u	944	913	0.00	0.00	0.00	0.00
7	B_2g	1024	990	0.00	0.00	0.75	0.86
8	B_2g	706	682	0.00	0.00	0.75	0.86
9	B_2u	1333	1289	0.00	0.00	0.00	0.00
10	B_2u	1175	1136	0.00	0.00	0.00	0.00
11	E_1g	869	841	0.00	1.35	0.75	0.86
11	E_1g	869	841	0.00	1.35	0.75	0.86
12	E_1u	3179	3074	33.90	0.00	0.00	0.00
12	E_1u	3179	3074	33.90	0.00	0.00	0.00
13	E_1u	1513	1463	6.48	0.00	0.00	0.00
13	E_1u	1513	1463	6.48	0.00	0.00	0.00
14	E_1u	1060	1025	5.11	0.00	0.00	0.00
14	E_1u	1060	1025	5.11	0.00	0.00	0.00
15	E_2g	3163	3058	0.00	128.14	0.75	0.86
15	E_2g	3163	3058	0.00	128.16	0.75	0.86
16	E_2g	1631	1578	0.00	13.11	0.75	0.86
16	E_2g	1631	1578	0.00	13.01	0.75	0.86
17	E_2g	1199	1159	0.00	5.55	0.75	0.86
17	E_2g	1199	1159	0.00	5.52	0.75	0.86
18	E_2g	620	599	0.00	3.33	0.75	0.86
18	E_2g	620	599	0.00	3.31	0.75	0.86
19	E_2u	998	966	0.00	0.00	0.00	0.00
19	E_2u	998	966	0.00	0.00	0.00	0.00
20	E_2u	412	398	0.00	0.00	0.00	0.00
20	E_2u	412	398	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.391
C2	1.205	0.695
C3	1.205	-0.695
C4	0.000	-1.391
C5	-1.205	-0.695
C6	-1.205	0.695
H7	0.000	2.473
H8	2.142	1.237
H9	2.142	-1.237
H10	0.000	-2.473
H11	-2.142	-1.237
H12	-2.142	1.237

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3910	2.4093	2.7820	2.4093	1.3910	1.0822	2.1474	3.3899	3.8642	3.3899	2.1474
C2	1.3910		1.3910	2.4093	2.7820	2.4093	2.1474	1.0822	2.1474	3.3899	3.8642	3.3899
C3	2.4093	1.3910		1.3910	2.4093	2.7820	3.3899	2.1474	1.0822	2.1474	3.3899	3.8642
C4	2.7820	2.4093	1.3910		1.3910	2.4093	3.8642	3.3899	2.1474	1.0822	2.1474	3.3899
C5	2.4093	2.7820	2.4093	1.3910		1.3910	3.3899	3.8642	3.3899	2.1474	1.0822	2.1474
C6	1.3910	2.4093	2.7820	2.4093	1.3910		2.1474	3.3899	3.8642	3.3899	2.1474	1.0822
H7	1.0822	2.1474	3.3899	3.8642	3.3899	2.1474		2.4732	4.2837	4.9464	4.2837	2.4732
H8	2.1474	1.0822	2.1474	3.3899	3.8642	3.3899	2.4732		2.4732	4.2837	4.9464	4.2837
H9	3.3899	2.1474	1.0822	2.1474	3.3899	3.8642	4.2837	2.4732		2.4732	4.2837	4.9464
H10	3.8642	3.3899	2.1474	1.0822	2.1474	3.3899	4.9464	4.2837	2.4732		2.4732	4.2837
H11	3.3899	3.8642	3.3899	2.1474	1.0822	2.1474	4.2837	4.9464	4.2837	2.4732		2.4732
H12	2.1474	3.3899	3.8642	3.3899	2.1474	1.0822	2.4732	4.2837	4.9464	4.2837	2.4732

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/6-311+G(3df,2p)

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	-0.129
2	C	-0.129
3	C	-0.129
4	C	-0.129
5	C	-0.129
6	C	-0.129
7	H	0.129
8	H	0.129
9	H	0.129
10	H	0.129
11	H	0.129
12	H	0.129

<r²>	128.139
(<r²>)^1/2	11.320

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Benzene)