1-dehydro-anthracene 1 (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/h1-3,5-10H

Electronic States

Energy
(eV)

-538.14555

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)

0.07193
b
(cm-1)

0.01539
c
(cm-1)

0.01268

Dipole Moments

mu_x
(Debye)

0.19464
mu_y
(Debye)

0.32252
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

601.25800

IR Intesity
(km/mol)

1.49700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.18800

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.06534

2

0.00000

0.00000

-0.06528

3

0.00000

0.00000

-0.03674

4

0.00000

0.00000

0.04608

5

0.00000

0.00000

0.00053

6

0.00000

0.00000

-0.03915

7

0.00000

0.00000

-0.07307

8

0.00000

0.00000

0.07049

9

0.00000

0.00000

0.08121

10

0.00000

0.00000

-0.05581

11

0.00000

0.00000

0.08426

12

0.00000

0.00000

-0.08202

13

0.00000

0.00000

-0.08040

14

0.00000

0.00000

0.10425

15

0.00000

0.00000

0.15428

16

0.00000

0.00000

-0.10023

17

0.00000

0.00000

-0.08647

18

0.00000

0.00000

0.05621

19

0.00000

0.00000

0.10004

20

0.00000

0.00000

-0.09691

21

0.00000

0.00000

0.21286

22

0.00000

0.00000

-0.22752

23

0.00000

0.00000

-0.24647

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons