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	hartrees
Energy at 0K	-232.286656
Energy at 298.15K	-232.292970
HF Energy	-232.286656
Nuclear repulsion energy	202.685761

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	3201	3113	0.00	441.08	0.11	0.19
2	A_1g	1016	988	0.00	58.12	0.09	0.17
3	A_2g	1367	1330	0.00	0.00	0.75	0.86
4	A_2u	689	670	80.34	0.00	0.00	0.00
5	B_1u	3162	3075	0.00	0.00	0.00	0.00
6	B_1u	1009	981	0.00	0.00	0.00	0.00
7	B_2g	1017	989	0.00	0.00	0.75	0.86
8	B_2g	717	698	0.00	0.00	0.75	0.86
9	B_2u	1373	1335	0.00	0.00	0.00	0.00
10	B_2u	1164	1132	0.00	0.00	0.00	0.00
11	E_1g	866	842	0.00	3.72	0.75	0.86
11	E_1g	866	842	0.00	3.72	0.75	0.86
12	E_1u	3190	3102	49.30	0.00	0.00	0.00
12	E_1u	3190	3102	49.32	0.00	0.00	0.00
13	E_1u	1509	1467	5.93	0.00	0.00	0.00
13	E_1u	1509	1467	5.93	0.00	0.00	0.00
14	E_1u	1062	1032	4.53	0.00	0.00	0.00
14	E_1u	1062	1032	4.53	0.00	0.00	0.00
15	E_2g	3173	3085	0.00	156.32	0.75	0.86
15	E_2g	3173	3085	0.00	156.39	0.75	0.86
16	E_2g	1646	1600	0.00	9.94	0.75	0.86
16	E_2g	1646	1600	0.00	9.94	0.75	0.86
17	E_2g	1191	1158	0.00	8.86	0.75	0.86
17	E_2g	1191	1158	0.00	8.85	0.75	0.86
18	E_2g	608	591	0.00	3.73	0.75	0.86
18	E_2g	608	591	0.00	3.74	0.75	0.86
19	E_2u	986	958	0.00	0.00	0.00	0.00
19	E_2u	986	958	0.00	0.00	0.00	0.00
20	E_2u	408	396	0.00	0.00	0.00	0.00
20	E_2u	408	396	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.399
C2	1.212	0.700
C3	1.212	-0.700
C4	0.000	-1.399
C5	-1.212	-0.700
C6	-1.212	0.700
H7	0.000	2.492
H8	2.158	1.246
H9	2.158	-1.246
H10	0.000	-2.492
H11	-2.158	-1.246
H12	-2.158	1.246

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3994	2.4238	2.7988	2.4238	1.3994	1.0926	2.1636	3.4141	3.8914	3.4141	2.1636
C2	1.3994		1.3994	2.4238	2.7988	2.4238	2.1636	1.0926	2.1636	3.4141	3.8914	3.4141
C3	2.4238	1.3994		1.3994	2.4238	2.7988	3.4141	2.1636	1.0926	2.1636	3.4141	3.8914
C4	2.7988	2.4238	1.3994		1.3994	2.4238	3.8914	3.4141	2.1636	1.0926	2.1636	3.4141
C5	2.4238	2.7988	2.4238	1.3994		1.3994	3.4141	3.8914	3.4141	2.1636	1.0926	2.1636
C6	1.3994	2.4238	2.7988	2.4238	1.3994		2.1636	3.4141	3.8914	3.4141	2.1636	1.0926
H7	1.0926	2.1636	3.4141	3.8914	3.4141	2.1636		2.4920	4.3163	4.9840	4.3163	2.4920
H8	2.1636	1.0926	2.1636	3.4141	3.8914	3.4141	2.4920		2.4920	4.3163	4.9840	4.3163
H9	3.4141	2.1636	1.0926	2.1636	3.4141	3.8914	4.3163	2.4920		2.4920	4.3163	4.9840
H10	3.8914	3.4141	2.1636	1.0926	2.1636	3.4141	4.9840	4.3163	2.4920		2.4920	4.3163
H11	3.4141	3.8914	3.4141	2.1636	1.0926	2.1636	4.3163	4.9840	4.3163	2.4920		2.4920
H12	2.1636	3.4141	3.8914	3.4141	2.1636	1.0926	2.4920	4.3163	4.9840	4.3163	2.4920

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: TPSSh/cc-pVDZ

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	0.005
2	C	0.005
3	C	0.005
4	C	0.005
5	C	0.005
6	C	0.005
7	H	-0.005
8	H	-0.005
9	H	-0.005
10	H	-0.005
11	H	-0.005
12	H	-0.005

<r²>	129.080
(<r²>)^1/2	11.361

All results from a given calculation for C6H6 (Benzene)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)