Theoretical spectral database of polycyclic aromatic hydrocarbons

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Fluorene (C13H10)

Molecular Formula	C13H10
Mass	166.078250 u.
InChIKey	NIHNNTQXNPWCJQ-UHFFFAOYSA-N
InChI	1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
Related Molecules

Electronic States :

Task: OPTIMIZE C13H10/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-501.530394

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.072157 b
0.019445 c
0.015361

Task: FREQUENCIES C13H10/0 DFT+D/B3LYP/D95V**