Acenaphthene (C12H10)

General Molecule Info

Charge: 0

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

Electronic States

Energy
(eV)

-462.71585

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)

0.04692
b
(cm-1)

0.03973
c
(cm-1)

0.02169

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.33048

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1278.35800

IR Intesity
(km/mol)

0.02300

Eigenvectors

Diff mu X
(Debye)

-0.02300

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.02781

0.00000

0.00000

2

-0.18622

0.00000

0.00000

3

0.05794

0.00000

0.02048

4

0.05794

0.00000

-0.02048

5

0.01624

0.00000

-0.02324

6

0.01624

0.00000

0.02324

7

-0.03107

0.00000

0.00371

8

-0.03107

0.00000

-0.00372

9

0.03019

0.00000

-0.02826

10

0.03019

0.00000

0.02826

11

0.00329

0.00000

0.02763

12

0.00329

0.00000

-0.02763

13

0.30286

0.00000

-0.01408

14

0.30286

0.00000

0.01408

15

-0.01206

0.00000

-0.02847

16

-0.01206

0.00000

0.02848

17

0.17443

0.00000

0.24366

18

0.17443

0.00000

-0.24365

19

-0.05143

-0.00702

-0.02464

20

-0.05143

0.00702

-0.02464

21

-0.05145

0.00702

0.02465

22

-0.05145

-0.00702

0.02465

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Theoretical spectral database of polycyclic aromatic hydrocarbons