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)

1424.30600

IR Intesity
(km/mol)

1.66900

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.19900

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.04236

2

0.00000

0.00000

0.00160

3

0.00716

0.00000

-0.05978

4

-0.00716

0.00000

-0.05978

5

0.06298

0.00000

-0.01233

6

-0.06298

0.00000

-0.01233

7

-0.05522

0.00000

-0.08032

8

0.05522

0.00000

-0.08032

9

0.00429

0.00000

0.03331

10

-0.00429

0.00000

0.03331

11

-0.04742

0.00000

0.05704

12

0.04742

0.00000

0.05704

13

-0.20843

0.00000

0.00716

14

0.20843

0.00000

0.00716

15

0.13593

0.00000

0.23171

16

-0.13594

0.00000

0.23171

17

-0.11330

0.00000

0.25706

18

0.11330

0.00000

0.25706

19

0.07906

0.00000

-0.01846

20

-0.07906

0.00000

-0.01846

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Theoretical spectral database of polycyclic aromatic hydrocarbons