1-dehydro-anthracene 3 (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/h1-9H

Electronic States

Energy
(eV)

-538.14532

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.07391
b
(cm-1)

0.01497
c
(cm-1)

0.01245

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.25365

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

394.89800

IR Intesity
(km/mol)

0.32500

Eigenvectors

Diff mu X
(Debye)

0.08800

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.00913

0.00000

0.00000

2

0.00547

0.00000

0.00000

3

0.02867

0.00000

-0.09189

4

-0.03267

0.00000

-0.08838

5

-0.03267

0.00000

0.08838

6

0.02867

0.00000

0.09189

7

0.06960

0.00000

-0.04981

8

-0.06928

0.00000

-0.05276

9

-0.06928

0.00000

0.05276

10

0.06960

0.00000

0.04981

11

0.03758

0.00000

0.01474

12

-0.03712

0.00000

0.01427

13

-0.03712

0.00000

-0.01427

14

0.03758

0.00000

-0.01474

15

0.11715

0.00000

0.00000

16

0.12892

0.00000

-0.05034

17

-0.12659

0.00000

-0.05299

18

-0.12659

0.00000

0.05299

19

0.12892

0.00000

0.05034

20

0.06796

0.00000

0.06845

21

-0.06859

0.00000

0.06930

22

-0.06859

0.00000

-0.06930

23

0.06796

0.00000

-0.06845

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Theoretical spectral database of polycyclic aromatic hydrocarbons