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)

603.11400

IR Intesity
(km/mol)

0.06600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.04000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.08960

0.00000

2

0.00000

-0.06551

0.00000

3

0.00000

-0.04311

0.00000

4

0.00000

0.03469

0.00000

5

0.00000

0.03469

0.00000

6

0.00000

-0.04311

0.00000

7

0.00000

-0.07027

0.00000

8

0.00000

0.06880

0.00000

9

0.00000

0.06880

0.00000

10

0.00000

-0.07027

0.00000

11

0.00000

0.08085

0.00000

12

0.00000

-0.08238

0.00000

13

0.00000

-0.08238

0.00000

14

0.00000

0.08085

0.00000

15

0.00000

-0.14077

0.00000

16

0.00000

-0.05075

0.00000

17

0.00000

0.08794

0.00000

18

0.00000

0.08794

0.00000

19

0.00000

-0.05075

0.00000

20

0.00000

0.22727

0.00000

21

0.00000

-0.20158

0.00000

22

0.00000

-0.20158

0.00000

23

0.00000

0.22727

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons