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)

-539.46223

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

CC-PVTZ

Symmetry Group
D2h

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

Rotational Constants

a
(cm-1)

0.07234
b
(cm-1)

0.01515
c
(cm-1)

0.01253

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)

473.10100

IR Intesity
(km/mol)

32.23900

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.87300

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.08023

2

0.00000

0.00000

-0.08023

3

0.00000

0.00000

0.09166

4

0.00000

0.00000

0.09166

5

0.00000

0.00000

0.09166

6

0.00000

0.00000

0.09166

7

0.00000

0.00000

-0.03650

8

0.00000

0.00000

-0.03650

9

0.00000

0.00000

-0.03650

10

0.00000

0.00000

-0.03650

11

0.00000

0.00000

0.01594

12

0.00000

0.00000

0.01594

13

0.00000

0.00000

0.01594

14

0.00000

0.00000

0.01594

15

0.00000

0.00000

-0.34774

16

0.00000

0.00000

-0.34774

17

0.00000

0.00000

-0.17280

18

0.00000

0.00000

-0.17280

19

0.00000

0.00000

-0.17280

20

0.00000

0.00000

-0.17280

21

0.00000

0.00000

-0.02224

22

0.00000

0.00000

-0.02224

23

0.00000

0.00000

-0.02224

24

0.00000

0.00000

-0.02224

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Theoretical spectral database of polycyclic aromatic hydrocarbons