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)

399.57200

IR Intesity
(km/mol)

0.01200

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.01700

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.02382

2

0.00000

0.00000

0.01634

3

-0.04205

0.00000

0.00145

4

-0.04263

0.00000

-0.00225

5

0.04263

0.00000

-0.00225

6

0.04205

0.00000

0.00145

7

-0.08103

0.00000

-0.01470

8

-0.08219

0.00000

0.01599

9

0.08219

0.00000

0.01599

10

0.08103

0.00000

-0.01470

11

-0.10208

0.00000

0.00169

12

-0.10273

0.00000

0.00063

13

0.10273

0.00000

0.00063

14

0.10208

0.00000

0.00169

15

0.00000

0.00000

0.01388

16

-0.08656

0.00000

-0.01352

17

-0.08790

0.00000

0.01525

18

0.08790

0.00000

0.01525

19

0.08656

0.00000

-0.01352

20

-0.09454

0.00000

0.01872

21

-0.09538

0.00000

-0.01634

22

0.09538

0.00000

-0.01634

23

0.09454

0.00000

0.01872

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Theoretical spectral database of polycyclic aromatic hydrocarbons