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)

958.40700

IR Intesity
(km/mol)

0.07600

Eigenvectors

Diff mu X
(Debye)

-0.04300

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.09535

0.00000

0.00000

2

0.07804

0.00000

0.00000

3

-0.06031

0.00000

0.00264

4

0.03579

0.00000

0.01325

5

0.03579

0.00000

-0.01325

6

-0.06031

0.00000

-0.00264

7

0.02327

0.00000

0.04072

8

-0.01346

0.00000

0.06093

9

-0.01346

0.00000

-0.06093

10

0.02327

0.00000

-0.04072

11

0.09653

0.00000

-0.04612

12

-0.08130

0.00000

-0.03266

13

-0.08130

0.00000

0.03266

14

0.09653

0.00000

0.04612

15

0.12346

0.00000

0.00000

16

-0.03095

0.00000

0.03869

17

0.04715

0.00000

0.06075

18

0.04715

0.00000

-0.06075

19

-0.03095

0.00000

-0.03869

20

0.12818

0.00000

0.00880

21

-0.10924

0.00000

0.01812

22

-0.10924

0.00000

-0.01812

23

0.12818

0.00000

-0.00880

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Theoretical spectral database of polycyclic aromatic hydrocarbons