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	hartrees
Energy at 0K	-232.218879
Energy at 298.15K	-232.225272
HF Energy	-232.218879
Nuclear repulsion energy	204.055054

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	3218	3078	0.00	388.22	0.13	0.22
2	A_1g	1029	984	0.00	58.37	0.09	0.16
3	A_2g	1384	1324	0.00	0.00	0.75	0.86
4	A_2u	696	666	118.79	0.00	0.00	0.00
5	B_1u	3180	3042	0.00	0.00	0.00	0.00
6	B_1u	1028	983	0.00	0.00	0.00	0.00
7	B_2g	1034	990	0.00	0.00	0.75	0.86
8	B_2g	731	699	0.00	0.00	0.75	0.86
9	B_2u	1341	1283	0.00	0.00	0.00	0.00
10	B_2u	1179	1128	0.00	0.00	0.00	0.00
11	E_1g	877	839	0.00	0.61	0.75	0.86
11	E_1g	877	839	0.00	0.62	0.75	0.86
12	E_1u	3207	3067	39.09	0.00	0.00	0.00
12	E_1u	3207	3067	39.10	0.00	0.00	0.00
13	E_1u	1526	1459	9.70	0.00	0.00	0.00
13	E_1u	1526	1459	9.70	0.00	0.00	0.00
14	E_1u	1073	1026	6.15	0.00	0.00	0.00
14	E_1u	1073	1026	6.14	0.00	0.00	0.00
15	E_2g	3190	3051	0.00	135.08	0.75	0.86
15	E_2g	3190	3051	0.00	135.06	0.75	0.86
16	E_2g	1672	1599	0.00	9.30	0.75	0.86
16	E_2g	1672	1599	0.00	9.34	0.75	0.86
17	E_2g	1207	1155	0.00	6.52	0.75	0.86
17	E_2g	1207	1155	0.00	6.53	0.75	0.86
18	E_2g	628	601	0.00	4.13	0.75	0.86
18	E_2g	628	601	0.00	4.12	0.75	0.86
19	E_2u	1004	960	0.00	0.00	0.00	0.00
19	E_2u	1004	960	0.00	0.00	0.00	0.00
20	E_2u	416	397	0.00	0.00	0.00	0.00
20	E_2u	416	397	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.390
C2	1.204	0.695
C3	1.204	-0.695
C4	0.000	-1.390
C5	-1.204	-0.695
C6	-1.204	0.695
H7	0.000	2.475
H8	2.143	1.237
H9	2.143	-1.237
H10	0.000	-2.475
H11	-2.143	-1.237
H12	-2.143	1.237

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3902	2.4080	2.7805	2.4080	1.3902	1.0843	2.1485	3.3906	3.8648	3.3906	2.1485
C2	1.3902		1.3902	2.4080	2.7805	2.4080	2.1485	1.0843	2.1485	3.3906	3.8648	3.3906
C3	2.4080	1.3902		1.3902	2.4080	2.7805	3.3906	2.1485	1.0843	2.1485	3.3906	3.8648
C4	2.7805	2.4080	1.3902		1.3902	2.4080	3.8648	3.3906	2.1485	1.0843	2.1485	3.3906
C5	2.4080	2.7805	2.4080	1.3902		1.3902	3.3906	3.8648	3.3906	2.1485	1.0843	2.1485
C6	1.3902	2.4080	2.7805	2.4080	1.3902		2.1485	3.3906	3.8648	3.3906	2.1485	1.0843
H7	1.0843	2.1485	3.3906	3.8648	3.3906	2.1485		2.4745	4.2860	4.9491	4.2860	2.4745
H8	2.1485	1.0843	2.1485	3.3906	3.8648	3.3906	2.4745		2.4745	4.2860	4.9491	4.2860
H9	3.3906	2.1485	1.0843	2.1485	3.3906	3.8648	4.2860	2.4745		2.4745	4.2860	4.9491
H10	3.8648	3.3906	2.1485	1.0843	2.1485	3.3906	4.9491	4.2860	2.4745		2.4745	4.2860
H11	3.3906	3.8648	3.3906	2.1485	1.0843	2.1485	4.2860	4.9491	4.2860	2.4745		2.4745
H12	2.1485	3.3906	3.8648	3.3906	2.1485	1.0843	2.4745	4.2860	4.9491	4.2860	2.4745

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/6-311G**

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	-0.110
2	C	-0.110
3	C	-0.110
4	C	-0.110
5	C	-0.110
6	C	-0.110
7	H	0.110
8	H	0.110
9	H	0.110
10	H	0.110
11	H	0.110
12	H	0.110

<r²>	127.619
(<r²>)^1/2	11.297

All results from a given calculation for C6H6 (Benzene)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Benzene)