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)

-460.74533

Description
T0

Multiplicity
3

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)

0.05095
b
(cm-1)

0.03935
c
(cm-1)

0.02220

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.10117

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3201.99800

IR Intesity
(km/mol)

3.67500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.29500

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00145

2

0.00000

0.00000

0.00215

3

0.00082

0.00000

0.00003

4

-0.00082

0.00000

0.00003

5

-0.00556

0.00000

-0.05095

6

0.00556

0.00000

-0.05095

7

-0.01632

0.00000

0.00932

8

0.01632

0.00000

0.00932

9

0.02168

0.00000

0.01295

10

-0.02168

0.00000

0.01295

11

0.00095

0.00000

0.00101

12

-0.00095

0.00000

0.00101

13

0.04705

0.00000

0.56923

14

-0.04705

0.00000

0.56923

15

0.17678

0.00000

-0.11091

16

-0.17678

0.00000

-0.11091

17

-0.25392

0.00000

-0.13581

18

0.25392

0.00000

-0.13581

19

-0.00669

0.00000

-0.01471

20

0.00669

0.00000

-0.01471

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Theoretical spectral database of polycyclic aromatic hydrocarbons