1-dehydro anthracene 2 (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/h1-7,9-10H

Electronic States

Energy
(eV)

-538.14563

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Rotational Constants

a
(cm-1)

0.07406
b
(cm-1)

0.01508
c
(cm-1)

0.01253

Dipole Moments

mu_x
(Debye)

0.27998
mu_y
(Debye)

0.13249
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1137.51300

IR Intesity
(km/mol)

1.15900

Eigenvectors

Diff mu X
(Debye)

-0.16500

Diff mu Y
(Debye)

0.01500

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.01936

-0.03745

0.00000

2

0.01498

0.03485

0.00000

3

0.05119

-0.03910

0.00000

4

0.04370

0.03739

0.00000

5

-0.05360

0.03587

0.00000

6

-0.09155

-0.06297

0.00000

7

-0.07762

0.00221

0.00000

8

-0.07668

0.00389

0.00000

9

0.07855

0.00038

0.00000

10

0.09212

-0.00873

0.00000

11

0.02925

0.00858

0.00000

12

0.02324

-0.01171

0.00000

13

-0.03306

-0.00392

0.00000

14

-0.01245

0.02844

0.00000

15

0.02185

0.13427

0.00000

16

0.01646

-0.06125

0.00000

17

-0.08113

-0.03605

0.00000

18

-0.07963

0.05693

0.00000

19

0.07958

0.02588

0.00000

20

0.22542

0.12001

0.00000

21

0.19129

-0.11152

0.00000

22

-0.25313

-0.12922

0.00000

23

-0.20909

0.14723

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons