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	hartrees
Energy at 0K	-232.243845
Energy at 298.15K	-232.250250
HF Energy	-232.243845
Nuclear repulsion energy	204.511579

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	3221	3081	0.00	412.18	0.10	0.17
2	A_1g	1029	984	0.00	84.37	0.03	0.05
3	A_2g	1390	1330	0.00	0.00	0.75	0.86
4	A_2u	701	671	115.40	0.00	0.00	0.00
5	B_1u	3184	3046	0.00	0.00	0.00	0.00
6	B_1u	1034	989	0.00	0.00	0.00	0.00
7	B_2g	1035	990	0.00	0.00	0.75	0.86
8	B_2g	725	693	0.00	0.00	0.75	0.86
9	B_2u	1338	1280	0.00	0.00	0.00	0.00
10	B_2u	1177	1126	0.00	0.00	0.00	0.00
11	E_1g	884	846	0.00	0.60	0.75	0.86
11	E_1g	884	846	0.00	0.57	0.75	0.86
12	E_1u	3211	3071	32.99	0.00	0.00	0.00
12	E_1u	3211	3071	32.99	0.00	0.00	0.00
13	E_1u	1528	1462	7.28	0.00	0.00	0.00
13	E_1u	1528	1462	7.28	0.00	0.00	0.00
14	E_1u	1073	1026	5.73	0.00	0.00	0.00
14	E_1u	1073	1026	5.73	0.00	0.00	0.00
15	E_2g	3194	3056	0.00	123.02	0.75	0.86
15	E_2g	3194	3056	0.00	123.17	0.75	0.86
16	E_2g	1668	1596	0.00	11.87	0.75	0.86
16	E_2g	1668	1596	0.00	11.77	0.75	0.86
17	E_2g	1208	1155	0.00	5.85	0.75	0.86
17	E_2g	1208	1155	0.00	5.84	0.75	0.86
18	E_2g	627	600	0.00	2.50	0.75	0.86
18	E_2g	627	600	0.00	2.50	0.75	0.86
19	E_2u	1011	967	0.00	0.00	0.00	0.00
19	E_2u	1011	967	0.00	0.00	0.00	0.00
20	E_2u	414	396	0.00	0.00	0.00	0.00
20	E_2u	414	396	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.387
C2	1.201	0.694
C3	1.201	-0.694
C4	0.000	-1.387
C5	-1.201	-0.694
C6	-1.201	0.694
H7	0.000	2.469
H8	2.138	1.234
H9	2.138	-1.234
H10	0.000	-2.469
H11	-2.138	-1.234
H12	-2.138	1.234

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3872	2.4027	2.7744	2.4027	1.3872	1.0816	2.1435	3.3829	3.8560	3.3829	2.1435
C2	1.3872		1.3872	2.4027	2.7744	2.4027	2.1435	1.0816	2.1435	3.3829	3.8560	3.3829
C3	2.4027	1.3872		1.3872	2.4027	2.7744	3.3829	2.1435	1.0816	2.1435	3.3829	3.8560
C4	2.7744	2.4027	1.3872		1.3872	2.4027	3.8560	3.3829	2.1435	1.0816	2.1435	3.3829
C5	2.4027	2.7744	2.4027	1.3872		1.3872	3.3829	3.8560	3.3829	2.1435	1.0816	2.1435
C6	1.3872	2.4027	2.7744	2.4027	1.3872		2.1435	3.3829	3.8560	3.3829	2.1435	1.0816
H7	1.0816	2.1435	3.3829	3.8560	3.3829	2.1435		2.4688	4.2761	4.9376	4.2761	2.4688
H8	2.1435	1.0816	2.1435	3.3829	3.8560	3.3829	2.4688		2.4688	4.2761	4.9376	4.2761
H9	3.3829	2.1435	1.0816	2.1435	3.3829	3.8560	4.2761	2.4688		2.4688	4.2761	4.9376
H10	3.8560	3.3829	2.1435	1.0816	2.1435	3.3829	4.9376	4.2761	2.4688		2.4688	4.2761
H11	3.3829	3.8560	3.3829	2.1435	1.0816	2.1435	4.2761	4.9376	4.2761	2.4688		2.4688
H12	2.1435	3.3829	3.8560	3.3829	2.1435	1.0816	2.4688	4.2761	4.9376	4.2761	2.4688

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: wB97X-D/aug-cc-pVTZ

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	-0.508
2	C	-0.508
3	C	-0.508
4	C	-0.508
5	C	-0.508
6	C	-0.508
7	H	0.508
8	H	0.508
9	H	0.508
10	H	0.508
11	H	0.508
12	H	0.508

<r²>	127.312
(<r²>)^1/2	11.283

All results from a given calculation for C6H6 (Benzene)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)