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)

1323.30400

IR Intesity
(km/mol)

0.13800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.05700

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.04335

2

0.00000

0.00000

0.04612

3

0.09811

0.00000

-0.02629

4

0.11994

0.00000

0.02612

5

-0.11994

0.00000

0.02612

6

-0.09811

0.00000

-0.02629

7

-0.01401

0.00000

0.02608

8

-0.00782

0.00000

-0.02735

9

0.00782

0.00000

-0.02735

10

0.01401

0.00000

0.02608

11

-0.01268

0.00000

0.01558

12

-0.01899

0.00000

-0.01996

13

0.01899

0.00000

-0.01996

14

0.01268

0.00000

0.01558

15

0.00000

0.00000

0.05797

16

-0.19097

0.00000

0.03330

17

-0.25816

0.00000

-0.03444

18

0.25816

0.00000

-0.03444

19

0.19097

0.00000

0.03330

20

-0.06608

0.00000

-0.07775

21

-0.08975

0.00000

0.10265

22

0.08975

0.00000

0.10265

23

0.06608

0.00000

-0.07775

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Theoretical spectral database of polycyclic aromatic hydrocarbons