Theoretical spectral database of polycyclic aromatic hydrocarbons

Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/

Bisanthene (C28H14)

Molecular Formula	C28H14
Mass	350.109550 u.
InChIKey	RYQHWGXLBQHJST-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
Related Molecules

Electronic States :

Task: OPTIMIZE C28H14/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-1075.741043

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.007860 b
0.007615 c
0.003868

Task: FREQUENCIES C28H14/0 DFT+D/B3LYP/D95V**