Acenaphthene (C12H10)

General Molecule Info

Charge: 1

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

Electronic States

Energy
(eV)

-462.67905

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)

0.04694
b
(cm-1)

0.03882
c
(cm-1)

0.02141

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.82674

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1481.66500

IR Intesity
(km/mol)

10.84600

Eigenvectors

Diff mu X
(Debye)

-0.50700

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.05843

0.00000

0.00000

2

0.03366

0.00000

0.00000

3

-0.00497

0.00000

0.06038

4

-0.00497

0.00000

-0.06038

5

0.00171

0.00000

0.02277

6

0.00171

0.00000

-0.02277

7

0.07383

0.00000

-0.06583

8

0.07383

0.00000

0.06583

9

-0.05560

0.00000

-0.03376

10

-0.05560

0.00000

0.03376

11

-0.01736

0.00000

0.01526

12

-0.01736

0.00000

-0.01526

13

0.03009

0.00000

0.03137

14

0.03009

0.00000

-0.03137

15

-0.16005

0.00000

0.31928

16

-0.16005

0.00000

-0.31928

17

0.10655

0.00000

0.27398

18

0.10655

0.00000

-0.27398

19

0.09963

-0.06588

-0.02739

20

0.09963

0.06588

-0.02739

21

0.09963

0.06588

0.02739

22

0.09963

-0.06588

0.02739

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Theoretical spectral database of polycyclic aromatic hydrocarbons