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)

3222.31900

IR Intesity
(km/mol)

0.68900

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.12800

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00003

2

0.00000

0.00000

0.01186

3

0.00131

0.00000

-0.00020

4

0.00032

0.00000

0.00052

5

-0.00032

0.00000

0.00052

6

-0.00131

0.00000

-0.00020

7

0.00183

0.00000

0.03309

8

0.00058

0.00000

0.00151

9

-0.00058

0.00000

0.00151

10

-0.00183

0.00000

0.03309

11

-0.03228

0.00000

0.01636

12

-0.02937

0.00000

-0.01635

13

0.02937

0.00000

-0.01635

14

0.03228

0.00000

0.01636

15

0.00000

0.00000

-0.15039

16

-0.00314

0.00000

-0.36744

17

0.00050

0.00000

-0.03873

18

-0.00050

0.00000

-0.03873

19

0.00314

0.00000

-0.36744

20

0.34868

0.00000

-0.19363

21

0.33281

0.00000

0.18824

22

-0.33281

0.00000

0.18824

23

-0.34868

0.00000

-0.19363

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Theoretical spectral database of polycyclic aromatic hydrocarbons