Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzene (C6H6)

Molecular Formula	C6H6
Mass	78.046950 u.
InChIKey	UHOVQNZJYSORNB-UHFFFAOYSA-N
InChI	1S/C6H6/c1-2-4-6-5-3-1/h1-6H
Related Molecules

FREQUENCIES C6H6/0 DFT+D/B3LYP

Theory Level Options	Disp= Grimme-D3 Ex+Corr= B3LYP
Exchange-Correlation	IExCor= 402 DFT= T Ex+Corr= B3LYP ExCW= 0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
Basis Sets	BasisSets= CUSTOM Centers: 1 2 3 4 5 6 S 6 1.00 Exponent= 9.4710000000D+03 Coefficients= 7.7600000000D-04 Exponent= 1.3980000000D+03 Coefficients= 6.2180000000D-03 Exponent= 3.0750000000D+02 Coefficients= 3.3575000000D-02 Exponent= 8.4540000000D+01 Coefficients= 1.3427800000D-01 Exponent= 2.6910000000D+01 Coefficients= 3.9366800000D-01 Exponent= 9.4090000000D+00 Coefficients= 5.4416900000D-01 S 2 1.00 Exponent= 9.4090000000D+00 Coefficients= 2.4807500000D-01 Exponent= 3.5000000000D+00 Coefficients= 7.8284400000D-01 S 1 1.00 Exponent= 1.0680000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 4.0020000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.3510000000D-01 Coefficients= 1.0000000000D+00 P 3 1.00 Exponent= 2.5370000000D+01 Coefficients= 3.8802000000D-02 Exponent= 5.7760000000D+00 Coefficients= 2.4311800000D-01 Exponent= 1.7870000000D+00 Coefficients= 8.1016200000D-01 P 1 1.00 Exponent= 6.5770000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.4800000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 9.1060000000D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.2000000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 4.0000000000D-01 Coefficients= 1.0000000000D+00 ** Centers: 7 8 9 10 11 12 S 3 1.00 Exponent= 5.2560000000D+01 Coefficients= 2.5374000000D-02 Exponent= 7.9030000000D+00 Coefficients= 1.8968400000D-01 Exponent= 1.7920000000D+00 Coefficients= 8.5293300000D-01 S 1 1.00 Exponent= 5.0200000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.5800000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 5.0000000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.5000000000D+00 Coefficients= 1.0000000000D+00 ** DensityBasis= AUTO (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB.

Electronic States :

Task: FREQUENCIES C6H6/0 DFT+D/B3LYP

Energy
(eV)
-232.339373

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.191113 b
0.191108 c
0.095555

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None