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)

3174.78300

IR Intesity
(km/mol)

8.13100

Eigenvectors

Diff mu X
(Debye)

0.43900

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.00013

0.00000

0.00000

2

0.00070

0.00000

0.00000

3

-0.00037

0.00000

0.00026

4

-0.00100

0.00000

0.00026

5

-0.00100

0.00000

-0.00026

6

-0.00037

0.00000

-0.00026

7

-0.00083

0.00000

0.00017

8

-0.00010

0.00000

0.04377

9

-0.00010

0.00000

-0.04377

10

-0.00083

0.00000

-0.00017

11

0.01858

0.00000

-0.00901

12

-0.02599

0.00000

-0.01496

13

-0.02599

0.00000

0.01496

14

0.01858

0.00000

0.00901

15

0.00217

0.00000

0.00000

16

0.00070

0.00000

-0.01596

17

-0.00125

0.00000

-0.51706

18

-0.00125

0.00000

0.51706

19

0.00070

0.00000

0.01596

20

-0.20746

0.00000

0.11406

21

0.31912

0.00000

0.17891

22

0.31912

0.00000

-0.17891

23

-0.20746

0.00000

-0.11406

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Theoretical spectral database of polycyclic aromatic hydrocarbons