1-dehydro-anthracene 1 (C14H9)

General Molecule Info

Charge: 0

Inchi:1S/C14H9/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-3,5-10H

Electronic States

Energy
(eV)

-538.14555

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Rotational Constants

a
(cm-1)

0.07193
b
(cm-1)

0.01539
c
(cm-1)

0.01268

Dipole Moments

mu_x
(Debye)

0.19464
mu_y
(Debye)

0.32252
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

929.03600

IR Intesity
(km/mol)

62.99200

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

1.22100

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.06856

2

0.00000

0.00000

-0.11149

3

0.00000

0.00000

0.01903

4

0.00000

0.00000

0.05549

5

0.00000

0.00000

0.04578

6

0.00000

0.00000

0.04366

7

0.00000

0.00000

0.01095

8

0.00000

0.00000

-0.01327

9

0.00000

0.00000

-0.00242

10

0.00000

0.00000

-0.05171

11

0.00000

0.00000

-0.01636

12

0.00000

0.00000

-0.02890

13

0.00000

0.00000

-0.02748

14

0.00000

0.00000

0.01181

15

0.00000

0.00000

0.35416

16

0.00000

0.00000

0.58164

17

0.00000

0.00000

-0.08652

18

0.00000

0.00000

-0.00118

19

0.00000

0.00000

-0.05269

20

0.00000

0.00000

0.24865

21

0.00000

0.00000

0.12244

22

0.00000

0.00000

0.22333

23

0.00000

0.00000

0.19938

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Theoretical spectral database of polycyclic aromatic hydrocarbons