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	hartrees
Energy at 0K	-232.187297
Energy at 298.15K	-232.193526
HF Energy	-232.187297
Nuclear repulsion energy	203.309855

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	3140	3140	0.00	463.43	0.09	0.16
2	A_1g	995	995	0.00	71.33	0.06	0.11
3	A_2g	1356	1356	0.00	0.00	0.75	0.86
4	A_2u	667	667	98.86	0.00	0.00	0.00
5	B_1u	3103	3103	0.00	0.00	0.00	0.00
6	B_1u	1008	1008	0.00	0.00	0.00	0.00
7	B_2g	979	979	0.00	0.00	0.75	0.86
8	B_2g	704	704	0.00	0.00	0.75	0.86
9	B_2u	1332	1332	0.00	0.00	0.00	0.00
10	B_2u	1158	1158	0.00	0.00	0.00	0.00
11	E_1g	837	837	0.00	0.01	0.75	0.86
11	E_1g	837	837	0.00	0.01	0.75	0.86
12	E_1u	3129	3129	49.61	0.00	0.00	0.00
12	E_1u	3129	3129	49.62	0.00	0.00	0.00
13	E_1u	1484	1484	6.06	0.00	0.00	0.00
13	E_1u	1484	1484	6.06	0.00	0.00	0.00
14	E_1u	1040	1040	4.70	0.00	0.00	0.00
14	E_1u	1040	1040	4.70	0.00	0.00	0.00
15	E_2g	3114	3114	0.00	142.86	0.75	0.86
15	E_2g	3114	3114	0.00	143.36	0.75	0.86
16	E_2g	1596	1596	0.00	9.94	0.75	0.86
16	E_2g	1596	1596	0.00	9.83	0.75	0.86
17	E_2g	1177	1177	0.00	6.32	0.75	0.86
17	E_2g	1177	1177	0.00	6.29	0.75	0.86
18	E_2g	611	611	0.00	3.19	0.75	0.86
18	E_2g	611	611	0.00	3.16	0.75	0.86
19	E_2u	948	948	0.00	0.00	0.00	0.00
19	E_2u	948	948	0.00	0.00	0.00	0.00
20	E_2u	399	399	0.00	0.00	0.00	0.00
20	E_2u	399	399	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.396
C2	1.209	0.698
C3	1.209	-0.698
C4	0.000	-1.396
C5	-1.209	-0.698
C6	-1.209	0.698
H7	0.000	2.482
H8	2.149	1.241
H9	2.149	-1.241
H10	0.000	-2.482
H11	-2.149	-1.241
H12	-2.149	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3958	2.4177	2.7917	2.4177	1.3958	1.0860	2.1549	3.4018	3.8777	3.4018	2.1549
C2	1.3958		1.3959	2.4177	2.7917	2.4177	2.1549	1.0860	2.1549	3.4018	3.8777	3.4018
C3	2.4177	1.3959		1.3958	2.4177	2.7917	3.4018	2.1549	1.0860	2.1549	3.4018	3.8777
C4	2.7917	2.4177	1.3958		1.3958	2.4177	3.8777	3.4018	2.1549	1.0860	2.1549	3.4018
C5	2.4177	2.7917	2.4177	1.3958		1.3959	3.4018	3.8777	3.4018	2.1549	1.0860	2.1549
C6	1.3958	2.4177	2.7917	2.4177	1.3959		2.1549	3.4018	3.8777	3.4018	2.1549	1.0860
H7	1.0860	2.1549	3.4018	3.8777	3.4018	2.1549		2.4819	4.2987	4.9637	4.2987	2.4819
H8	2.1549	1.0860	2.1549	3.4018	3.8777	3.4018	2.4819		2.4819	4.2987	4.9637	4.2987
H9	3.4018	2.1549	1.0860	2.1549	3.4018	3.8777	4.2987	2.4819		2.4819	4.2987	4.9637
H10	3.8777	3.4018	2.1549	1.0860	2.1549	3.4018	4.9637	4.2987	2.4819		2.4819	4.2987
H11	3.4018	3.8777	3.4018	2.1549	1.0860	2.1549	4.2987	4.9637	4.2987	2.4819		2.4819
H12	2.1549	3.4018	3.8777	3.4018	2.1549	1.0860	2.4819	4.2987	4.9637	4.2987	2.4819

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: B97D3/cc-pVQZ

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	-0.138
2	C	-0.138
3	C	-0.138
4	C	-0.138
5	C	-0.138
6	C	-0.138
7	H	0.138
8	H	0.138
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138

<r²>	128.681
(<r²>)^1/2	11.344

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B97D3/cc-pVQZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)