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)

678.95300

IR Intesity
(km/mol)

1.85100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.20900

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.06148

2

0.00000

0.00000

0.09479

3

0.02816

0.00000

0.02329

4

-0.05242

0.00000

0.02349

5

0.05242

0.00000

0.02349

6

-0.02816

0.00000

0.02329

7

0.06455

0.00000

-0.00743

8

-0.07327

0.00000

-0.05058

9

0.07327

0.00000

-0.05058

10

-0.06455

0.00000

-0.00743

11

0.08439

0.00000

-0.03299

12

-0.07232

0.00000

-0.03957

13

0.07232

0.00000

-0.03957

14

-0.08439

0.00000

-0.03299

15

0.00000

0.00000

0.09320

16

0.02445

0.00000

-0.00769

17

-0.03336

0.00000

-0.05073

18

0.03336

0.00000

-0.05073

19

-0.02445

0.00000

-0.00769

20

0.11807

0.00000

0.02759

21

-0.12464

0.00000

0.05174

22

0.12464

0.00000

0.05174

23

-0.11807

0.00000

0.02759

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Theoretical spectral database of polycyclic aromatic hydrocarbons