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	hartrees
Energy at 0K	-232.000761
Energy at 298.15K	-232.007090
HF Energy	-232.000761
Nuclear repulsion energy	203.498133

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	3233	3087	0.00	425.61	0.12	0.22
2	A_1g	1028	982	0.00	84.89	0.02	0.03
3	A_2g	1374	1312	0.00	0.00	0.75	0.86
4	A_2u	690	659	131.92	0.00	0.00	0.00
5	B_1u	3198	3054	0.00	0.00	0.00	0.00
6	B_1u	1016	970	0.00	0.00	0.00	0.00
7	B_2g	1019	973	0.00	0.00	0.75	0.86
8	B_2g	718	686	0.00	0.00	0.75	0.86
9	B_2u	1385	1323	0.00	0.00	0.00	0.00
10	B_2u	1176	1123	0.00	0.00	0.00	0.00
11	E_1g	868	829	0.00	0.74	0.75	0.86
11	E_1g	868	829	0.00	0.74	0.75	0.86
12	E_1u	3224	3078	34.76	0.00	0.00	0.00
12	E_1u	3224	3078	34.77	0.00	0.00	0.00
13	E_1u	1521	1452	7.01	0.00	0.00	0.00
13	E_1u	1521	1452	7.02	0.00	0.00	0.00
14	E_1u	1072	1023	6.94	0.00	0.00	0.00
14	E_1u	1072	1023	6.94	0.00	0.00	0.00
15	E_2g	3208	3063	0.00	136.33	0.75	0.86
15	E_2g	3208	3063	0.00	136.36	0.75	0.86
16	E_2g	1667	1592	0.00	12.85	0.75	0.86
16	E_2g	1667	1592	0.00	12.86	0.75	0.86
17	E_2g	1201	1147	0.00	5.97	0.75	0.86
17	E_2g	1201	1147	0.00	5.97	0.75	0.86
18	E_2g	618	590	0.00	4.59	0.75	0.86
18	E_2g	618	590	0.00	4.59	0.75	0.86
19	E_2u	990	945	0.00	0.00	0.00	0.00
19	E_2u	990	945	0.00	0.00	0.00	0.00
20	E_2u	411	392	0.00	0.00	0.00	0.00
20	E_2u	411	392	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.394
C2	1.207	0.697
C3	1.207	-0.697
C4	0.000	-1.394
C5	-1.207	-0.697
C6	-1.207	0.697
H7	0.000	2.481
H8	2.148	1.240
H9	2.148	-1.240
H10	0.000	-2.481
H11	-2.148	-1.240
H12	-2.148	1.240

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3942	2.4149	2.7885	2.4149	1.3942	1.0864	2.1538	3.3994	3.8749	3.3994	2.1538
C2	1.3942		1.3942	2.4149	2.7885	2.4149	2.1538	1.0864	2.1538	3.3994	3.8749	3.3994
C3	2.4149	1.3942		1.3942	2.4149	2.7885	3.3994	2.1538	1.0864	2.1538	3.3994	3.8749
C4	2.7885	2.4149	1.3942		1.3942	2.4149	3.8749	3.3994	2.1538	1.0864	2.1538	3.3994
C5	2.4149	2.7885	2.4149	1.3942		1.3942	3.3994	3.8749	3.3994	2.1538	1.0864	2.1538
C6	1.3942	2.4149	2.7885	2.4149	1.3942		2.1538	3.3994	3.8749	3.3994	2.1538	1.0864
H7	1.0864	2.1538	3.3994	3.8749	3.3994	2.1538		2.4806	4.2966	4.9612	4.2966	2.4806
H8	2.1538	1.0864	2.1538	3.3994	3.8749	3.3994	2.4806		2.4806	4.2966	4.9612	4.2966
H9	3.3994	2.1538	1.0864	2.1538	3.3994	3.8749	4.2966	2.4806		2.4806	4.2966	4.9612
H10	3.8749	3.3994	2.1538	1.0864	2.1538	3.3994	4.9612	4.2966	2.4806		2.4806	4.2966
H11	3.3994	3.8749	3.3994	2.1538	1.0864	2.1538	4.2966	4.9612	4.2966	2.4806		2.4806
H12	2.1538	3.3994	3.8749	3.3994	2.1538	1.0864	2.4806	4.2966	4.9612	4.2966	2.4806

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: HSEh1PBE/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	-0.154
2	C	-0.154
3	C	-0.154
4	C	-0.154
5	C	-0.154
6	C	-0.154
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154

<r²>	128.464
(<r²>)^1/2	11.334

All results from a given calculation for C6H6 (Benzene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Benzene)