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)

-539.29039

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

6-31+G*

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Rotational Constants

a
(cm-1)

0.07166
b
(cm-1)

0.01501
c
(cm-1)

0.01241

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)

3201.73700

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

-0.00021

0.00000

2

0.00000

0.00021

0.00000

3

-0.00066

0.00121

0.00000

4

-0.00066

-0.00121

0.00000

5

0.00066

-0.00121

0.00000

6

0.00066

0.00121

0.00000

7

0.03588

-0.00088

0.00000

8

0.03588

0.00088

0.00000

9

-0.03588

0.00088

0.00000

10

-0.03588

-0.00088

0.00000

11

-0.01056

0.01718

0.00000

12

-0.01056

-0.01718

0.00000

13

0.01056

-0.01718

0.00000

14

0.01056

0.01718

0.00000

15

0.00000

-0.00171

0.00000

16

0.00000

0.00171

0.00000

17

-0.41265

0.00337

0.00000

18

-0.41265

-0.00337

0.00000

19

0.41265

-0.00337

0.00000

20

0.41265

0.00337

0.00000

21

0.11972

-0.20792

0.00000

22

0.11972

0.20792

0.00000

23

-0.11972

0.20792

0.00000

24

-0.11972

-0.20792

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons