Benzo[a]anthracene (C18H12)

General Molecule Info

Charge: 0

Inchi:1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H

Electronic States

Energy
(eV)

-691.62999

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Rotational Constants

a
(cm-1)

0.03982
b
(cm-1)

0.00842
c
(cm-1)

0.00695

Dipole Moments

mu_x
(Debye)

-0.27351
mu_y
(Debye)

0.67795
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

801.95800

IR Intesity
(km/mol)

76.17300

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

1.34300

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

0.00770

2

0.00000

0.00000

0.00788

3

0.00000

0.00000

-0.00487

4

0.00000

0.00000

-0.01484

5

0.00000

0.00000

-0.01050

6

0.00000

0.00000

0.06791

7

0.00000

0.00000

-0.00736

8

0.00000

0.00000

0.01105

9

0.00000

0.00000

-0.01787

10

0.00000

0.00000

-0.06177

11

0.00000

0.00000

0.04080

12

0.00000

0.00000

0.00818

13

0.00000

0.00000

-0.06973

14

0.00000

0.00000

-0.02637

15

0.00000

0.00000

-0.00952

16

0.00000

0.00000

-0.03065

17

0.00000

0.00000

-0.00741

18

0.00000

0.00000

-0.03916

19

0.00000

0.00000

-0.06127

20

0.00000

0.00000

-0.11444

21

0.00000

0.00000

0.36809

22

0.00000

0.00000

0.25219

23

0.00000

0.00000

-0.04002

24

0.00000

0.00000

0.39499

25

0.00000

0.00000

0.49496

26

0.00000

0.00000

-0.13072

27

0.00000

0.00000

0.16947

28

0.00000

0.00000

0.15657

29

0.00000

0.00000

0.22904

30

0.00000

0.00000

0.14502

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Theoretical spectral database of polycyclic aromatic hydrocarbons