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)

1207.08200

IR Intesity
(km/mol)

0.85700

Eigenvectors

Diff mu X
(Debye)

0.00400

Diff mu Y
(Debye)

0.14200

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.01171

0.02423

0.00000

2

-0.01000

0.02866

0.00000

3

0.02449

-0.07272

0.00000

4

-0.00714

-0.04164

0.00000

5

0.03539

-0.08261

0.00000

6

-0.03364

-0.07494

0.00000

7

-0.02686

0.02025

0.00000

8

-0.00970

0.04146

0.00000

9

-0.03667

0.00573

0.00000

10

-0.00403

0.05096

0.00000

11

-0.00112

-0.00303

0.00000

12

0.01587

-0.01959

0.00000

13

0.00588

0.01109

0.00000

14

0.02168

-0.00550

0.00000

15

-0.00719

0.40410

0.00000

16

-0.00453

0.34693

0.00000

17

-0.02831

0.09334

0.00000

18

-0.00536

0.24513

0.00000

19

-0.04064

-0.13309

0.00000

20

-0.00116

0.24325

0.00000

21

0.12472

0.06793

0.00000

22

0.08103

-0.05836

0.00000

23

0.32847

0.19164

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons