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	hartrees
Energy at 0K	-232.296410
Energy at 298.15K	-232.302736
HF Energy	-232.296410
Nuclear repulsion energy	202.697946

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	3197	3197	0.00	540.21	0.09	0.17
2	A_1g	1011	1011	0.00	92.63	0.06	0.12
3	A_2g	1366	1366	0.00	0.00	0.75	0.86
4	A_2u	688	688	109.20	0.00	0.00	0.00
5	B_1u	3160	3160	0.00	0.00	0.00	0.00
6	B_1u	1006	1006	0.00	0.00	0.00	0.00
7	B_2g	1015	1015	0.00	0.00	0.75	0.86
8	B_2g	709	709	0.00	0.00	0.75	0.86
9	B_2u	1365	1365	0.00	0.00	0.00	0.00
10	B_2u	1166	1166	0.00	0.00	0.00	0.00
11	E_1g	867	867	0.00	2.99	0.75	0.86
11	E_1g	867	867	0.00	2.98	0.75	0.86
12	E_1u	3187	3187	48.59	0.00	0.00	0.00
12	E_1u	3187	3187	48.58	0.00	0.00	0.00
13	E_1u	1503	1503	5.27	0.00	0.00	0.00
13	E_1u	1503	1503	5.26	0.00	0.00	0.00
14	E_1u	1059	1059	4.97	0.00	0.00	0.00
14	E_1u	1059	1059	4.97	0.00	0.00	0.00
15	E_2g	3170	3170	0.00	123.23	0.75	0.86
15	E_2g	3170	3170	0.00	123.37	0.75	0.86
16	E_2g	1637	1637	0.00	23.15	0.75	0.86
16	E_2g	1637	1637	0.00	23.25	0.75	0.86
17	E_2g	1192	1192	0.00	5.12	0.75	0.86
17	E_2g	1192	1192	0.00	5.09	0.75	0.86
18	E_2g	608	608	0.00	5.26	0.75	0.86
18	E_2g	608	608	0.00	5.27	0.75	0.86
19	E_2u	990	990	0.00	0.00	0.00	0.00
19	E_2u	990	990	0.00	0.00	0.00	0.00
20	E_2u	406	406	0.00	0.00	0.00	0.00
20	E_2u	406	406	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.400
C2	1.212	0.700
C3	1.212	-0.700
C4	0.000	-1.400
C5	-1.212	-0.700
C6	-1.212	0.700
H7	0.000	2.490
H8	2.156	1.245
H9	2.156	-1.245
H10	0.000	-2.490
H11	-2.156	-1.245
H12	-2.156	1.245

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3998	2.4246	2.7997	2.4246	1.3998	1.0903	2.1620	3.4126	3.8899	3.4126	2.1620
C2	1.3998		1.3998	2.4246	2.7997	2.4246	2.1620	1.0903	2.1620	3.4126	3.8899	3.4126
C3	2.4246	1.3998		1.3998	2.4246	2.7997	3.4126	2.1620	1.0903	2.1620	3.4126	3.8899
C4	2.7997	2.4246	1.3998		1.3998	2.4246	3.8899	3.4126	2.1620	1.0903	2.1620	3.4126
C5	2.4246	2.7997	2.4246	1.3998		1.3998	3.4126	3.8899	3.4126	2.1620	1.0903	2.1620
C6	1.3998	2.4246	2.7997	2.4246	1.3998		2.1620	3.4126	3.8899	3.4126	2.1620	1.0903
H7	1.0903	2.1620	3.4126	3.8899	3.4126	2.1620		2.4901	4.3130	4.9802	4.3130	2.4901
H8	2.1620	1.0903	2.1620	3.4126	3.8899	3.4126	2.4901		2.4901	4.3130	4.9802	4.3130
H9	3.4126	2.1620	1.0903	2.1620	3.4126	3.8899	4.3130	2.4901		2.4901	4.3130	4.9802
H10	3.8899	3.4126	2.1620	1.0903	2.1620	3.4126	4.9802	4.3130	2.4901		2.4901	4.3130
H11	3.4126	3.8899	3.4126	2.1620	1.0903	2.1620	4.3130	4.9802	4.3130	2.4901		2.4901
H12	2.1620	3.4126	3.8899	3.4126	2.1620	1.0903	2.4901	4.3130	4.9802	4.3130	2.4901

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/daug-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	0.933
2	C	0.933
3	C	0.933
4	C	0.933
5	C	0.933
6	C	0.933
7	H	-0.933
8	H	-0.933
9	H	-0.933
10	H	-0.933
11	H	-0.933
12	H	-0.933

<r²>	129.385
(<r²>)^1/2	11.375

All results from a given calculation for C6H6 (Benzene)

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)