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)

556.94500

IR Intesity
(km/mol)

0.00500

Eigenvectors

Diff mu X
(Debye)

0.01100

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.09961

0.00000

0.00000

2

-0.10576

0.00000

0.00000

3

0.06157

0.00000

0.05437

4

-0.05997

0.00000

0.05515

5

-0.05997

0.00000

-0.05515

6

0.06157

0.00000

-0.05437

7

0.03691

0.00000

-0.01409

8

-0.03404

0.00000

-0.01512

9

-0.03404

0.00000

0.01512

10

0.03691

0.00000

0.01409

11

0.05160

0.00000

-0.06028

12

-0.04605

0.00000

-0.06087

13

-0.04605

0.00000

0.06087

14

0.05160

0.00000

0.06028

15

-0.17734

0.00000

0.00000

16

-0.05051

0.00000

-0.01358

17

0.05206

0.00000

-0.01495

18

0.05206

0.00000

0.01495

19

-0.05051

0.00000

0.01358

20

0.06792

0.00000

-0.02914

21

-0.06332

0.00000

-0.02820

22

-0.06332

0.00000

0.02820

23

0.06792

0.00000

0.02914

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Theoretical spectral database of polycyclic aromatic hydrocarbons