Theoretical spectral database of polycyclic aromatic hydrocarbons

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Bisanthene- (C28H14-)

Molecular Formula	C28H14-
Mass	350.109550 u.
InChIKey	QDPTYXQGUBFJAB-UHFFFAOYSA-N
InChI	1S/C28H14/c1-5-15-13-16-6-3-11-21-22-12-4-8-18-14-17-7-2-10-20-19(9-1)23(15)27(25(16)21)28(24(17)20)26(18)22/h1-14H/q-1
Related Molecules

Electronic States :

Task: OPTIMIZE C28H14-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-1075.798409

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007894 b
0.007550 c
0.003859

Task: FREQUENCIES C28H14-/-1 DFT+D/B3LYP/D95V**