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)

-461.99787

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)

0.04750
b
(cm-1)

0.03894
c
(cm-1)

0.02157

Dipole Moments

mu_x
(Debye)

0.00002
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.19779

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1247.58300

IR Intesity
(km/mol)

2.28400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.23300

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.02032

2

0.00000

0.00000

-0.00516

3

0.05868

0.00000

-0.05942

4

-0.05868

0.00000

-0.05941

5

-0.01415

0.00000

0.00405

6

0.01415

0.00000

0.00404

7

-0.02528

0.00000

-0.00594

8

0.02528

0.00000

-0.00594

9

-0.00720

0.00000

0.01522

10

0.00720

0.00000

0.01522

11

-0.06846

0.00000

-0.00098

12

0.06846

0.00000

-0.00098

13

-0.00821

0.00000

0.00515

14

0.00822

0.00000

0.00515

15

-0.12971

0.00000

0.15373

16

0.12969

0.00000

0.15371

17

0.00124

0.00000

0.03535

18

-0.00125

0.00000

0.03537

19

0.28680

-0.01132

0.25894

20

0.28680

0.01132

0.25894

21

-0.28680

-0.01132

0.25894

22

-0.28680

0.01132

0.25894

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons