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)

928.75800

IR Intesity
(km/mol)

2.82400

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.25900

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.10306

2

0.00000

0.00000

0.11012

3

0.00955

0.00000

-0.03058

4

-0.01592

0.00000

-0.01672

5

0.01592

0.00000

-0.01672

6

-0.00955

0.00000

-0.03058

7

-0.00148

0.00000

-0.07568

8

0.00098

0.00000

-0.08174

9

-0.00098

0.00000

-0.08174

10

0.00148

0.00000

-0.07568

11

-0.06337

0.00000

0.05075

12

0.06209

0.00000

0.04637

13

-0.06209

0.00000

0.04637

14

0.06337

0.00000

0.05075

15

0.00000

0.00000

0.11437

16

0.08286

0.00000

-0.07704

17

-0.07081

0.00000

-0.08270

18

0.07081

0.00000

-0.08270

19

-0.08286

0.00000

-0.07704

20

-0.05931

0.00000

0.05763

21

0.05544

0.00000

0.05702

22

-0.05544

0.00000

0.05702

23

0.05931

0.00000

0.05763

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Theoretical spectral database of polycyclic aromatic hydrocarbons