Theoretical spectral database of polycyclic aromatic hydrocarbons

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Chrysene (C18H12)

Molecular Formula	C18H12
Mass	228.093900 u.
InChIKey	WDECIBYCCFPHNR-UHFFFAOYSA-N
InChI	1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H
Related Molecules

Electronic States :

Task: FREQUENCIES C18H12/0 DFT/B3LYP/4-31G

Energy
(eV)
-692.287816

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.041967 b
0.008772 c
0.007256

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C18H12/0 DFT/B3LYP/4-31G

Energy
(eV)
-692.287797