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)

-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)

503.94000

IR Intesity
(km/mol)

0.46600

Eigenvectors

Diff mu X
(Debye)

0.10500

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.09364

0.00000

0.00000

2

0.02810

0.00000

0.00000

3

-0.07699

0.00000

0.08892

4

-0.07699

0.00000

-0.08892

5

0.05631

0.00000

-0.01443

6

0.05631

0.00000

0.01443

7

-0.05931

0.00000

0.01617

8

-0.05931

0.00000

-0.01617

9

0.05606

0.00000

0.00279

10

0.05606

0.00000

-0.00279

11

0.04436

0.00000

-0.07026

12

0.04436

0.00000

0.07026

13

0.03948

0.00000

-0.01328

14

0.03949

0.00000

0.01328

15

-0.11688

0.00000

-0.07714

16

-0.11688

0.00000

0.07714

17

0.07696

0.00000

-0.03602

18

0.07696

0.00000

0.03603

19

0.14760

0.00000

-0.13856

20

0.14760

0.00000

0.13856

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Theoretical spectral database of polycyclic aromatic hydrocarbons