Theoretical spectral database of polycyclic aromatic hydrocarbons

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Azulene (C10H8)

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

Electronic States :

Task: OPTIMIZE C10H8/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-385.919229

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.094348 b
0.041551 c
0.028847

Task: FREQUENCIES C10H8/0 DFT+D/B3LYP/D95V**