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)

1165.92700

IR Intesity
(km/mol)

6.40900

Eigenvectors

Diff mu X
(Debye)

0.38900

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.04059

0.00000

0.00000

2

-0.04059

0.00000

0.00000

3

0.02698

-0.01668

0.00000

4

0.02698

0.01669

0.00000

5

0.02698

-0.01668

0.00000

6

0.02698

0.01668

0.00000

7

-0.04666

-0.02853

0.00000

8

-0.04666

0.02853

0.00000

9

-0.04666

-0.02853

0.00000

10

-0.04666

0.02853

0.00000

11

0.02242

0.01253

0.00000

12

0.02242

-0.01252

0.00000

13

0.02243

0.01253

0.00000

14

0.02242

-0.01252

0.00000

15

-0.04254

0.00000

0.00000

16

-0.04254

-0.00001

0.00000

17

-0.04978

-0.27443

0.00000

18

-0.04978

0.27441

0.00000

19

-0.04978

-0.27444

0.00000

20

-0.04978

0.27441

0.00000

21

0.28001

0.16036

0.00000

22

0.27998

-0.16034

0.00000

23

0.28001

0.16036

0.00000

24

0.27998

-0.16034

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons