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)

1119.83100

IR Intesity
(km/mol)

38.24700

Eigenvectors

Diff mu X
(Debye)

-0.95100

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.10578

0.00000

0.00000

2

0.00108

0.00000

0.00000

3

0.06543

0.00000

0.04541

4

0.06543

0.00000

-0.04541

5

-0.04128

0.00000

0.04029

6

-0.04128

0.00000

-0.04029

7

-0.09985

0.00000

-0.02060

8

-0.09985

0.00000

0.02060

9

0.06137

0.00000

-0.00427

10

0.06137

0.00000

0.00427

11

-0.02603

0.00000

0.05625

12

-0.02603

0.00000

-0.05625

13

-0.20662

0.00000

0.03179

14

-0.20662

0.00000

-0.03179

15

-0.12834

0.00000

0.00950

16

-0.12834

0.00000

-0.00950

17

0.13001

0.00000

0.11567

18

0.13001

0.00000

-0.11567

19

0.02467

-0.02184

0.05941

20

0.02467

0.02184

0.05941

21

0.02467

0.02184

-0.05941

22

0.02467

-0.02184

-0.05941

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons