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)

-539.57243

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)

393.16100

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

-0.00001

-0.01088

0.00000

2

0.00001

0.01088

0.00000

3

-0.08880

0.02934

0.00000

4

-0.08880

-0.02937

0.00000

5

0.08880

-0.02934

0.00000

6

0.08880

0.02937

0.00000

7

-0.05033

0.06924

0.00000

8

-0.05032

-0.06930

0.00000

9

0.05033

-0.06924

0.00000

10

0.05032

0.06930

0.00000

11

0.01598

0.03713

0.00000

12

0.01598

-0.03720

0.00000

13

-0.01598

-0.03713

0.00000

14

-0.01598

0.03720

0.00000

15

-0.00001

-0.12692

0.00000

16

0.00001

0.12692

0.00000

17

-0.05077

0.12656

0.00000

18

-0.05076

-0.12663

0.00000

19

0.05077

-0.12656

0.00000

20

0.05076

0.12663

0.00000

21

0.07108

0.06868

0.00000

22

0.07106

-0.06875

0.00000

23

-0.07108

-0.06868

0.00000

24

-0.07106

0.06875

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons