Theoretical spectral database of polycyclic aromatic hydrocarbons

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Furan (C4H4O)

Molecular Formula	C4H4O
Mass	68.026215 u.
InChIKey	YLQBMQCUIZJEEH-UHFFFAOYSA-N
InChI	1S/C4H4O/c1-2-4-5-3-1/h1-4H
Related Molecules

Electronic States :

Task: OPTIMIZE C4H4O/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-230.072713

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.313431 b
0.306178 c
0.154881

Task: FREQUENCIES C4H4O/0 DFT+D/B3LYP/D95V**