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)

551.37300

IR Intesity
(km/mol)

0.87800

Eigenvectors

Diff mu X
(Debye)

-0.00600

Diff mu Y
(Debye)

0.14400

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00330

-0.10422

0.00000

2

-0.00137

0.09958

0.00000

3

-0.04950

-0.05802

0.00000

4

-0.04948

0.05820

0.00000

5

0.05008

0.05452

0.00000

6

0.05036

-0.06432

0.00000

7

0.01807

-0.03227

0.00000

8

0.01362

0.03675

0.00000

9

-0.00932

0.03766

0.00000

10

-0.02275

-0.03804

0.00000

11

0.05949

-0.04251

0.00000

12

0.06017

0.05024

0.00000

13

-0.05858

0.05360

0.00000

14

-0.06709

-0.05785

0.00000

15

0.00306

-0.16877

0.00000

16

-0.00077

0.16180

0.00000

17

0.01873

0.05052

0.00000

18

0.01281

-0.04388

0.00000

19

-0.00899

-0.04631

0.00000

20

-0.02206

0.04937

0.00000

21

0.02675

-0.05947

0.00000

22

0.03164

0.06550

0.00000

23

-0.02555

0.07075

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons