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)

523.34700

IR Intesity
(km/mol)

1.22700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.17000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.00542

2

0.00000

0.00000

-0.00874

3

0.00000

0.00000

-0.08506

4

0.00000

0.00000

0.06716

5

0.00000

0.00000

-0.04592

6

0.00000

0.00000

0.10784

7

0.00000

0.00000

-0.04193

8

0.00000

0.00000

0.05659

9

0.00000

0.00000

-0.06020

10

0.00000

0.00000

0.03514

11

0.00000

0.00000

0.07737

12

0.00000

0.00000

-0.08523

13

0.00000

0.00000

0.08291

14

0.00000

0.00000

-0.11238

15

0.00000

0.00000

-0.03964

16

0.00000

0.00000

-0.04605

17

0.00000

0.00000

0.01386

18

0.00000

0.00000

0.05371

19

0.00000

0.00000

-0.04123

20

0.00000

0.00000

-0.01097

21

0.00000

0.00000

0.23101

22

0.00000

0.00000

-0.21620

23

0.00000

0.00000

0.26818

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Theoretical spectral database of polycyclic aromatic hydrocarbons