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)

-460.74533

Description
T0

Multiplicity
3

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)

0.05095
b
(cm-1)

0.03935
c
(cm-1)

0.02220

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.10117

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

747.73900

IR Intesity
(km/mol)

35.09900

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.91100

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.19009

0.00000

2

0.00000

0.10001

0.00000

3

0.00000

0.08909

0.00000

4

0.00000

0.08909

0.00000

5

0.00000

-0.01169

0.00000

6

0.00000

-0.01169

0.00000

7

0.00000

-0.02656

0.00000

8

0.00000

-0.02656

0.00000

9

0.00000

0.03521

0.00000

10

0.00000

0.03521

0.00000

11

0.00000

0.00843

0.00000

12

0.00000

0.00843

0.00000

13

0.00000

-0.20357

0.00000

14

0.00000

-0.20357

0.00000

15

0.00000

-0.15693

0.00000

16

0.00000

-0.15693

0.00000

17

0.00000

-0.04625

0.00000

18

0.00000

-0.04625

0.00000

19

0.00000

-0.18195

0.00000

20

0.00000

-0.18195

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons