Acenaphthylene (C12H8)

General Molecule Info

Charge: 0

Inchi:1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H

Electronic States

Energy
(eV)

-460.74502

Description
S1

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.05226
b
(cm-1)

0.03846
c
(cm-1)

0.02216

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.65729

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

495.99900

IR Intesity
(km/mol)

3.07700

Eigenvectors

Diff mu X
(Debye)

0.27000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.02888

0.00000

0.00000

2

-0.08922

0.00000

0.00000

3

0.01730

0.00000

0.00804

4

0.01730

0.00000

-0.00804

5

-0.05874

0.00000

-0.09477

6

-0.05874

0.00000

0.09477

7

0.03168

0.00000

-0.05857

8

0.03168

0.00000

0.05857

9

-0.03177

0.00000

-0.08178

10

-0.03177

0.00000

0.08178

11

0.09340

0.00000

-0.01411

12

0.09340

0.00000

0.01411

13

-0.01178

0.00000

-0.09871

14

-0.01178

0.00000

0.09871

15

0.02400

0.00000

-0.07125

16

0.02400

0.00000

0.07125

17

-0.06336

0.00000

-0.02566

18

-0.06336

0.00000

0.02566

19

0.13651

0.00000

-0.04310

20

0.13651

0.00000

0.04310

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Theoretical spectral database of polycyclic aromatic hydrocarbons