Anthracene (C14H10)

General Molecule Info

Charge: 1

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

Electronic States

Energy
(eV)

-538.15913

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)

0.07177
b
(cm-1)

0.01497
c
(cm-1)

0.01239

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)

1154.55900

IR Intesity
(km/mol)

28.34900

Eigenvectors

Diff mu X
(Debye)

-0.81900

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.04420

0.00000

0.00000

2

-0.04420

0.00000

0.00000

3

0.03067

-0.02299

0.00000

4

0.03067

0.02299

0.00000

5

0.03067

-0.02299

0.00000

6

0.03067

0.02299

0.00000

7

-0.04998

-0.05034

0.00000

8

-0.04998

0.05034

0.00000

9

-0.04998

-0.05034

0.00000

10

-0.04998

0.05034

0.00000

11

0.02997

0.04201

0.00000

12

0.02997

-0.04201

0.00000

13

0.02997

0.04201

0.00000

14

0.02997

-0.04201

0.00000

15

-0.04772

0.00000

0.00000

16

-0.04772

0.00000

0.00000

17

-0.05730

-0.22753

0.00000

18

-0.05730

0.22753

0.00000

19

-0.05730

-0.22753

0.00000

20

-0.05730

0.22753

0.00000

21

0.21727

0.15465

0.00000

22

0.21727

-0.15465

0.00000

23

0.21727

0.15465

0.00000

24

0.21727

-0.15465

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons