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)

-539.31632

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

CC-PVDZ

Symmetry Group
D2h

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

Rotational Constants

a
(cm-1)

0.07158
b
(cm-1)

0.01500
c
(cm-1)

0.01240

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)

468.53200

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

0.00000

0.00000

2

0.00000

0.00000

0.00000

3

0.00000

0.00000

0.09572

4

0.00000

0.00000

0.09572

5

0.00000

0.00000

-0.09572

6

0.00000

0.00000

-0.09572

7

0.00000

0.00000

-0.07197

8

0.00000

0.00000

-0.07197

9

0.00000

0.00000

0.07197

10

0.00000

0.00000

0.07197

11

0.00000

0.00000

0.02981

12

0.00000

0.00000

0.02981

13

0.00000

0.00000

-0.02981

14

0.00000

0.00000

-0.02981

15

0.00000

0.00000

0.00000

16

0.00000

0.00000

0.00000

17

0.00000

0.00000

-0.25806

18

0.00000

0.00000

-0.25806

19

0.00000

0.00000

0.25806

20

0.00000

0.00000

0.25806

21

0.00000

0.00000

0.01033

22

0.00000

0.00000

0.01033

23

0.00000

0.00000

-0.01033

24

0.00000

0.00000

-0.01033

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Theoretical spectral database of polycyclic aromatic hydrocarbons