Acenaphthene (C12H10)

General Molecule Info

Charge: 2

Inchi:1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2/q+2

Electronic States

Energy
(eV)

-462.71585

Description
S0

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)

0.04692
b
(cm-1)

0.03973
c
(cm-1)

0.02169

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.33048

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1652.38600

IR Intesity
(km/mol)

6.40700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.38900

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.14952

2

0.00000

0.00000

-0.12055

3

0.00140

0.00000

-0.06436

4

-0.00140

0.00000

-0.06436

5

0.04723

0.00000

0.04917

6

-0.04723

0.00000

0.04917

7

-0.01549

0.00000

0.06302

8

0.01549

0.00000

0.06302

9

-0.04359

0.00000

-0.07489

10

0.04359

0.00000

-0.07489

11

0.00281

0.00000

0.00041

12

-0.00281

0.00000

0.00041

13

-0.10364

0.00000

0.04355

14

0.10364

0.00000

0.04355

15

0.05313

0.00000

-0.05649

16

-0.05313

0.00000

-0.05649

17

0.04008

0.00000

0.09476

18

-0.04008

0.00000

0.09476

19

-0.00374

0.02117

0.03149

20

-0.00374

-0.02117

0.03149

21

0.00374

0.02117

0.03149

22

0.00374

-0.02117

0.03149

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Theoretical spectral database of polycyclic aromatic hydrocarbons