Theoretical spectral database of polycyclic aromatic hydrocarbons

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

Circumanthracene (C40H16)

Molecular Formula	C40H16
Mass	496.125201 u.
InChIKey	WEDMWEAVHLDAAH-UHFFFAOYSA-N
InChI	1S/C40H16/c1-2-18-6-10-22-14-26-16-24-12-8-20-4-3-19-7-11-23-15-25-13-21-9-5-17(1)27-28(18)32(22)38-36(26)40-34(24)30(20)29(19)33(23)39(40)35(25)37(38)31(21)27/h1-16H
Related Molecules

Electronic States :

Task: OPTIMIZE C40H16/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-1534.455707

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006157 b
0.002563 c
0.001810

Task: FREQUENCIES C40H16/0 DFT+D/B3LYP/D95V**