Theoretical spectral database of polycyclic aromatic hydrocarbons

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Circumbiphenyl (C38H16)

Molecular Formula	C38H16
Mass	472.125201 u.
InChIKey	BEWSIRCXMVBNRU-UHFFFAOYSA-N
InChI	1S/C38H16/c1-5-19-9-13-23-25-15-11-21-7-3-18-4-8-22-12-16-26-24-14-10-20-6-2-17(1)27-29(19)33(23)37(34(24)30(20)27)38-35(25)31(21)28(18)32(22)36(26)38/h1-16H
Related Molecules

Electronic States :

Task: OPTIMIZE C38H16/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-1458.219350

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.006425 b
0.002981 c
0.002036

Task: FREQUENCIES C38H16/0 DFT+D/B3LYP/D95V**