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)

-461.21366

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)

0.05139
b
(cm-1)

0.03981
c
(cm-1)

0.02243

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.36522

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3277.84700

IR Intesity
(km/mol)

21.64400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.71600

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00115

2

0.00000

0.00000

0.00007

3

-0.00172

0.00000

0.00290

4

0.00172

0.00000

0.00290

5

0.00019

0.00000

-0.00494

6

-0.00019

0.00000

-0.00494

7

-0.00143

0.00000

-0.00167

8

0.00143

0.00000

-0.00167

9

0.00232

0.00000

-0.00111

10

-0.00232

0.00000

-0.00111

11

0.03573

0.00000

-0.04918

12

-0.03573

0.00000

-0.04918

13

-0.00306

0.00000

0.06056

14

0.00306

0.00000

0.06056

15

0.02229

0.00000

0.01304

16

-0.02229

0.00000

0.01304

17

-0.02747

0.00000

0.01474

18

0.02747

0.00000

0.01474

19

-0.38284

0.00000

0.54742

20

0.38284

0.00000

0.54742

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Theoretical spectral database of polycyclic aromatic hydrocarbons