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)

-539.57243

Description
S0

Multiplicity
1

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)

0.07136
b
(cm-1)

0.01501
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)

975.69700

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

-0.01162

4

0.00000

0.00000

-0.01162

5

0.00000

0.00000

0.01162

6

0.00000

0.00000

0.01162

7

0.00000

0.00000

0.05867

8

0.00000

0.00000

0.05867

9

0.00000

0.00000

-0.05867

10

0.00000

0.00000

-0.05867

11

0.00000

0.00000

-0.04548

12

0.00000

0.00000

-0.04548

13

0.00000

0.00000

0.04548

14

0.00000

0.00000

0.04548

15

0.00000

0.00000

0.00000

16

0.00000

0.00000

0.00000

17

0.00000

0.00000

-0.32995

18

0.00000

0.00000

-0.32995

19

0.00000

0.00000

0.32995

20

0.00000

0.00000

0.32995

21

0.00000

0.00000

0.26828

22

0.00000

0.00000

0.26828

23

0.00000

0.00000

-0.26828

24

0.00000

0.00000

-0.26828

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Theoretical spectral database of polycyclic aromatic hydrocarbons