Theoretical spectral database of polycyclic aromatic hydrocarbons

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Azulene- (C10H8-)

Molecular Formula	C10H8-
Mass	128.062600 u.
InChIKey	RHFTXCPYRFKXAB-UHFFFAOYSA-N
InChI	1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H/q-1
Related Molecules

Electronic States :

Task: OPTIMIZE C10H8-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-385.934286

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.094059 b
0.040820 c
0.028466

Task: FREQUENCIES C10H8-/-1 DFT+D/B3LYP/D95V**