Theoretical spectral database of polycyclic aromatic hydrocarbons

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Methyl(1)pyrene (C17H12)

Molecular Formula	C17H12
Mass	216.093900 u.
InChIKey	KBSPJIWZDWBDGM-UHFFFAOYSA-N
InChI	1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3
Related Molecules

Theory Level Options	Disp= Grimme-D3 Ex+Corr= B3LYP BasisSets= CUSTOM DensityBasis= AUTO (5D, 7F)
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: 17 18 19 20 21 22 23 24 26 27 Centers: 28 29 6-31G P 1 1.00 0.000000000000 Exponent= 7.5000000000D-01 Coefficients= 1.0000000000D+00 ** Centers: 1 2 3 4 5 6 7 8 9 10 Centers: 11 12 13 14 15 16 25 6-31G S 1 1.00 0.000000000000 Exponent= 7.5000000000D+00 Coefficients= 1.0000000000D+00 P 1 1.00 0.000000000000 Exponent= 5.0000000000D-02 Coefficients= 1.0000000000D+00 D 1 1.00 0.000000000000 Exponent= 8.2000000000D-01 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: OPTIMIZE C17H12/0 DFT+D/B3LYP/CUSTOM/AUTO

Energy
(eV)
-655.140466

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.029945 b
0.014956 c
0.009993