Anthracene (C14H10)

General Molecule Info

Charge: 2

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

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)

762.87900

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

-0.13358

0.00000

0.00000

2

0.13358

0.00000

0.00000

3

-0.05581

0.00083

0.00000

4

0.05581

0.00083

0.00000

5

0.05581

-0.00083

0.00000

6

-0.05581

-0.00083

0.00000

7

-0.07628

0.02758

0.00000

8

0.07628

0.02758

0.00000

9

0.07628

-0.02758

0.00000

10

-0.07628

-0.02758

0.00000

11

-0.00545

-0.00017

0.00000

12

0.00545

-0.00017

0.00000

13

0.00545

0.00017

0.00000

14

-0.00545

0.00017

0.00000

15

-0.13799

0.00000

0.00000

16

0.13799

0.00000

0.00000

17

-0.07903

0.07968

0.00000

18

0.07903

0.07968

0.00000

19

0.07903

-0.07968

0.00000

20

-0.07903

-0.07968

0.00000

21

0.05164

0.03541

0.00000

22

-0.05164

0.03541

0.00000

23

-0.05164

-0.03541

0.00000

24

0.05164

-0.03541

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons