Loading...
Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Dibenzo[b,def]chrysene- (C24H14-)
Molecular Formula
C24H14-
Mass
302.109550 u.
InChIKey
LEIXBRVYKPQOFJ-UHFFFAOYSA-N
InChI
1S/C24H14/c1-3-7-19-15(5-1)13-17-9-12-22-20-8-4-2-6-16(20)14-18-10-11-21(19)23(17)24(18)22/h1-14H/q-1
Related Molecules
FREQUENCIES C24H14-/-1 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 C24H14-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-923.291587

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.025122 b
0.004651 c
0.003924

Vibration Analisys

Harmonic: link
Anharmonic: None