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)

1294.07200

IR Intesity
(km/mol)

2.71100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.25300

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.09061

2

0.00000

0.00000

-0.06920

3

-0.00046

0.00000

0.11554

4

0.00912

0.00000

0.06693

5

-0.00912

0.00000

0.06693

6

0.00046

0.00000

0.11554

7

0.02540

0.00000

-0.04791

8

-0.01056

0.00000

-0.04235

9

0.01056

0.00000

-0.04235

10

-0.02540

0.00000

-0.04791

11

-0.02839

0.00000

-0.00678

12

0.01505

0.00000

0.00462

13

-0.01505

0.00000

0.00462

14

0.02839

0.00000

-0.00678

15

0.00000

0.00000

-0.07584

16

0.28192

0.00000

-0.04576

17

-0.21753

0.00000

-0.04052

18

0.21753

0.00000

-0.04052

19

-0.28192

0.00000

-0.04576

20

-0.02757

0.00000

-0.01355

21

0.00354

0.00000

0.01691

22

-0.00354

0.00000

0.01691

23

0.02757

0.00000

-0.01355

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Theoretical spectral database of polycyclic aromatic hydrocarbons