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)

526.09400

IR Intesity
(km/mol)

0.09400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.04700

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.01663

2

0.00000

0.00000

-0.01748

3

0.00000

0.00000

-0.06083

4

0.00000

0.00000

-0.01682

5

0.00000

0.00000

0.09504

6

0.00000

0.00000

0.14068

7

0.00000

0.00000

0.01268

8

0.00000

0.00000

0.04159

9

0.00000

0.00000

-0.10523

10

0.00000

0.00000

-0.10880

11

0.00000

0.00000

0.01002

12

0.00000

0.00000

-0.03871

13

0.00000

0.00000

0.08310

14

0.00000

0.00000

0.00270

15

0.00000

0.00000

-0.13732

16

0.00000

0.00000

-0.12907

17

0.00000

0.00000

0.12278

18

0.00000

0.00000

0.13578

19

0.00000

0.00000

-0.32375

20

0.00000

0.00000

0.09557

21

0.00000

0.00000

-0.03746

22

0.00000

0.00000

0.09177

23

0.00000

0.00000

-0.07204

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Theoretical spectral database of polycyclic aromatic hydrocarbons