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)

1000.89200

IR Intesity
(km/mol)

2.72200

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.25400

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.02335

2

0.00000

0.00000

0.01771

3

0.00000

0.00000

-0.02302

4

0.00000

0.00000

-0.02034

5

0.00000

0.00000

-0.00299

6

0.00000

0.00000

-0.00470

7

0.00000

0.00000

0.08190

8

0.00000

0.00000

0.08091

9

0.00000

0.00000

-0.01802

10

0.00000

0.00000

0.00238

11

0.00000

0.00000

-0.06007

12

0.00000

0.00000

-0.06247

13

0.00000

0.00000

0.02638

14

0.00000

0.00000

-0.01018

15

0.00000

0.00000

-0.11260

16

0.00000

0.00000

-0.08228

17

0.00000

0.00000

-0.44732

18

0.00000

0.00000

-0.44515

19

0.00000

0.00000

0.10571

20

0.00000

0.00000

0.35083

21

0.00000

0.00000

0.36587

22

0.00000

0.00000

-0.14760

23

0.00000

0.00000

0.04564

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons