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	hartrees
Energy at 0K	-232.007868
Energy at 298.15K	-232.014110
HF Energy	-231.742956
Nuclear repulsion energy	203.077829

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	3242	3088	0.00	421.88	0.12	0.22
2	A_1g	1016	967	0.00	81.03	0.03	0.06
3	A_2g	1389	1323	0.00	0.00	0.75	0.86
4	A_2u	687	654	130.10	0.00	0.00	0.00
5	B_1u	3208	3055	0.00	0.00	0.52	0.68
6	B_1u	1020	971	0.00	0.00	0.02	0.05
7	B_2g	961	915	0.00	0.00	0.75	0.86
8	B_2g	627	597	0.00	0.00	0.75	0.86
9	B_2u	1380	1315	0.00	0.00	0.00	0.00
10	B_2u	1186	1130	0.00	0.00	0.00	0.00
11	E_1g	858	817	0.00	1.26	0.75	0.86
11	E_1g	858	817	0.00	1.26	0.75	0.86
12	E_1u	3233	3079	39.46	0.00	0.00	0.00
12	E_1u	3233	3079	39.47	0.00	0.00	0.00
13	E_1u	1525	1453	6.21	0.00	0.00	0.00
13	E_1u	1525	1453	6.21	0.00	0.00	0.00
14	E_1u	1068	1017	5.71	0.00	0.00	0.00
14	E_1u	1068	1017	5.71	0.00	0.00	0.00
15	E_2g	3217	3064	0.00	135.63	0.75	0.86
15	E_2g	3217	3064	0.00	135.64	0.75	0.86
16	E_2g	1652	1574	0.00	13.42	0.75	0.86
16	E_2g	1652	1574	0.00	13.43	0.75	0.86
17	E_2g	1209	1151	0.00	5.60	0.75	0.86
17	E_2g	1209	1151	0.00	5.60	0.75	0.86
18	E_2g	620	590	0.00	4.77	0.75	0.86
18	E_2g	620	590	0.00	4.77	0.75	0.86
19	E_2u	960	915	0.00	0.00	0.00	0.00
19	E_2u	960	915	0.00	0.00	0.00	0.00
20	E_2u	403	384	0.00	0.00	0.00	0.00
20	E_2u	403	383	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.398
C2	1.211	0.699
C3	1.211	-0.699
C4	0.000	-1.398
C5	-1.211	-0.699
C6	-1.211	0.699
H7	0.000	2.482
H8	2.150	1.241
H9	2.150	-1.241
H10	0.000	-2.482
H11	-2.150	-1.241
H12	-2.150	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3982	2.4217	2.7963	2.4217	1.3982	1.0841	2.1554	3.4040	3.8804	3.4040	2.1554
C2	1.3982		1.3982	2.4217	2.7963	2.4217	2.1554	1.0841	2.1554	3.4040	3.8804	3.4040
C3	2.4217	1.3982		1.3982	2.4217	2.7963	3.4040	2.1554	1.0841	2.1554	3.4040	3.8804
C4	2.7963	2.4217	1.3982		1.3982	2.4217	3.8804	3.4040	2.1554	1.0841	2.1554	3.4040
C5	2.4217	2.7963	2.4217	1.3982		1.3982	3.4040	3.8804	3.4040	2.1554	1.0841	2.1554
C6	1.3982	2.4217	2.7963	2.4217	1.3982		2.1554	3.4040	3.8804	3.4040	2.1554	1.0841
H7	1.0841	2.1554	3.4040	3.8804	3.4040	2.1554		2.4822	4.2994	4.9645	4.2994	2.4822
H8	2.1554	1.0841	2.1554	3.4040	3.8804	3.4040	2.4822		2.4822	4.2994	4.9645	4.2994
H9	3.4040	2.1554	1.0841	2.1554	3.4040	3.8804	4.2994	2.4822		2.4822	4.2994	4.9645
H10	3.8804	3.4040	2.1554	1.0841	2.1554	3.4040	4.9645	4.2994	2.4822		2.4822	4.2994
H11	3.4040	3.8804	3.4040	2.1554	1.0841	2.1554	4.2994	4.9645	4.2994	2.4822		2.4822
H12	2.1554	3.4040	3.8804	3.4040	2.1554	1.0841	2.4822	4.2994	4.9645	4.2994	2.4822

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: B2PLYP/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	-0.136
2	C	-0.136
3	C	-0.136
4	C	-0.136
5	C	-0.136
6	C	-0.136
7	H	0.136
8	H	0.136
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136

<r²>	129.277
(<r²>)^1/2	11.370

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Benzene)