Anthracene (C14H10)

General Molecule Info

Charge: 0

Inchi:1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

Electronic States

Energy
(eV)

-538.83499

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Rotational Constants

a
(cm-1)

0.07163
b
(cm-1)

0.01506
c
(cm-1)

0.01244

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

553.37000

IR Intesity
(km/mol)

0.00000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.10181

0.00000

2

0.00000

-0.10181

0.00000

3

0.04963

0.05922

0.00000

4

0.04963

-0.05921

0.00000

5

-0.04963

-0.05922

0.00000

6

-0.04963

0.05921

0.00000

7

-0.01596

0.03744

0.00000

8

-0.01596

-0.03744

0.00000

9

0.01596

-0.03744

0.00000

10

0.01596

0.03744

0.00000

11

-0.06119

0.05001

0.00000

12

-0.06119

-0.05001

0.00000

13

0.06119

-0.05001

0.00000

14

0.06119

0.05001

0.00000

15

0.00000

0.16334

0.00000

16

0.00000

-0.16334

0.00000

17

-0.01559

-0.04687

0.00000

18

-0.01559

0.04687

0.00000

19

0.01559

0.04687

0.00000

20

0.01559

-0.04687

0.00000

21

-0.02810

0.06792

0.00000

22

-0.02810

-0.06792

0.00000

23

0.02810

-0.06792

0.00000

24

0.02810

0.06792

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons