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)

1515.06000

IR Intesity
(km/mol)

20.27600

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.69300

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00765

2

0.00000

0.00000

0.00321

3

-0.08785

0.00000

0.01054

4

0.07390

0.00000

0.01044

5

-0.07390

0.00000

0.01044

6

0.08785

0.00000

0.01054

7

0.04577

0.00000

-0.03380

8

-0.01987

0.00000

-0.03405

9

0.01987

0.00000

-0.03405

10

-0.04577

0.00000

-0.03380

11

0.03786

0.00000

0.04656

12

-0.04781

0.00000

0.04312

13

0.04781

0.00000

0.04312

14

-0.03786

0.00000

0.04656

15

0.00000

0.00000

0.01059

16

-0.14930

0.00000

-0.03855

17

0.09298

0.00000

-0.04021

18

-0.09298

0.00000

-0.04021

19

0.14930

0.00000

-0.03855

20

-0.12785

0.00000

-0.26209

21

0.10338

0.00000

-0.23884

22

-0.10338

0.00000

-0.23884

23

0.12785

0.00000

-0.26209

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons