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)

1408.49500

IR Intesity
(km/mol)

3.95800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.30600

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.02190

2

0.00000

0.00000

-0.08992

3

0.01449

0.00000

-0.07170

4

-0.03513

0.00000

0.12467

5

0.03513

0.00000

0.12467

6

-0.01449

0.00000

-0.07170

7

-0.04058

0.00000

-0.01329

8

-0.07289

0.00000

-0.01056

9

0.07289

0.00000

-0.01056

10

0.04058

0.00000

-0.01329

11

0.03094

0.00000

0.04274

12

0.05316

0.00000

-0.02602

13

-0.05316

0.00000

-0.02602

14

-0.03094

0.00000

0.04274

15

0.00000

0.00000

-0.09562

16

-0.07783

0.00000

-0.01455

17

0.03755

0.00000

-0.00226

18

-0.03755

0.00000

-0.00226

19

0.07783

0.00000

-0.01455

20

-0.00250

0.00000

-0.02207

21

0.06950

0.00000

-0.05423

22

-0.06950

0.00000

-0.05423

23

0.00250

0.00000

-0.02207

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Theoretical spectral database of polycyclic aromatic hydrocarbons