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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
FREQUENCIES C40H16/0 DFT+D/B3LYP/D95V**
Theory Level Options
Disp= Grimme-D3(BJ)
Ex+Corr= B3LYP
BasisSets= D95V** (6D, 7F)
Exchange-Correlation
IExCor= 402
DFT= T
Ex+Corr= B3LYP
ExCW= 0
ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000
ScalE2= 1.000000 1.000000
Basis Sets
BasisSets= D95V** (6D, 7F)
Electronic States :

Task: FREQUENCIES 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

Vibration Analisys

Harmonic: link
Anharmonic: None