Acenaphthylene (C12H8)

General Molecule Info

Charge: -1

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

Electronic States

Energy
(eV)

-461.49413

Description
D0

Multiplicity
2

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)

0.05061
b
(cm-1)

0.03995
c
(cm-1)

0.02232

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.29247

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3196.88500

IR Intesity
(km/mol)

43.47700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-1.01400

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00008

2

0.00000

0.00000

-0.00017

3

-0.00157

0.00000

0.00235

4

0.00157

0.00000

0.00235

5

0.00014

0.00000

-0.00083

6

-0.00014

0.00000

-0.00083

7

-0.00460

0.00000

-0.00355

8

0.00460

0.00000

-0.00355

9

-0.00268

0.00000

0.00084

10

0.00268

0.00000

0.00084

11

0.03750

0.00000

-0.04758

12

-0.03750

0.00000

-0.04758

13

-0.00072

0.00000

0.01860

14

0.00072

0.00000

0.01860

15

0.05767

0.00000

0.03393

16

-0.05767

0.00000

0.03393

17

0.02616

0.00000

-0.01336

18

-0.02616

0.00000

-0.01336

19

-0.39014

0.00000

0.54214

20

0.39014

0.00000

0.54214

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Theoretical spectral database of polycyclic aromatic hydrocarbons