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)

1534.35300

IR Intesity
(km/mol)

0.20700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.07000

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.02407

2

0.00000

0.00000

-0.03418

3

-0.04479

0.00000

-0.01704

4

-0.06440

0.00000

0.02339

5

0.06440

0.00000

0.02339

6

0.04479

0.00000

-0.01704

7

0.07858

0.00000

-0.00931

8

0.08116

0.00000

0.01525

9

-0.08116

0.00000

0.01525

10

-0.07858

0.00000

-0.00931

11

-0.02497

0.00000

0.04457

12

-0.01019

0.00000

-0.05621

13

0.01019

0.00000

-0.05621

14

0.02497

0.00000

0.04457

15

0.00000

0.00000

-0.03818

16

-0.22296

0.00000

-0.00651

17

-0.25163

0.00000

0.01731

18

0.25163

0.00000

0.01731

19

0.22296

0.00000

-0.00651

20

-0.10753

0.00000

-0.09562

21

-0.13252

0.00000

0.15629

22

0.13252

0.00000

0.15629

23

0.10753

0.00000

-0.09562

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Theoretical spectral database of polycyclic aromatic hydrocarbons