1-dehydro anthracene 2 (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/h1-7,9-10H

Electronic States

Energy
(eV)

-538.14563

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)

0.07406
b
(cm-1)

0.01508
c
(cm-1)

0.01253

Dipole Moments

mu_x
(Debye)

0.27998
mu_y
(Debye)

0.13249
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1525.44500

IR Intesity
(km/mol)

1.13200

Eigenvectors

Diff mu X
(Debye)

0.15800

Diff mu Y
(Debye)

-0.04300

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.01278

-0.04707

0.00000

2

-0.01512

-0.03829

0.00000

3

-0.00593

0.00028

0.00000

4

-0.00009

-0.05709

0.00000

5

-0.01667

0.07802

0.00000

6

0.00513

0.02333

0.00000

7

-0.00825

0.06921

0.00000

8

0.03213

0.08530

0.00000

9

0.04810

-0.02253

0.00000

10

-0.01953

0.01050

0.00000

11

0.05852

-0.02917

0.00000

12

-0.08779

0.00274

0.00000

13

-0.08527

-0.03632

0.00000

14

0.04676

-0.01012

0.00000

15

0.01306

0.11640

0.00000

16

-0.02022

0.10743

0.00000

17

-0.00832

-0.22870

0.00000

18

0.02983

-0.29220

0.00000

19

0.05588

0.13038

0.00000

20

-0.08946

-0.11735

0.00000

21

0.24420

-0.18979

0.00000

22

0.19578

0.11362

0.00000

23

-0.00102

0.01751

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons