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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Naphthalene- (C10H8-)
Molecular Formula
C10H8-
Mass
128.062600 u.
InChIKey
OVCYJLGEJPBXCR-UHFFFAOYSA-N
InChI
1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H/q-1
Related Molecules
FREQUENCIES C10H8-/-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 C10H8-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-385.956182

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.103582 b
0.039829 c
0.028767

Vibration Analisys

Harmonic: link
Anharmonic: None