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)

1596.44900

IR Intesity
(km/mol)

371.09500

Eigenvectors

Diff mu X
(Debye)

-1.71800

Diff mu Y
(Debye)

-2.41500

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.00052

-0.02761

0.00000

2

-0.04198

-0.07037

0.00000

3

-0.02428

0.05074

0.00000

4

0.03679

-0.00304

0.00000

5

-0.01743

-0.02640

0.00000

6

0.04176

0.10672

0.00000

7

0.01727

-0.05018

0.00000

8

-0.02416

0.03874

0.00000

9

0.00107

0.03532

0.00000

10

-0.01753

-0.08977

0.00000

11

-0.03846

0.05100

0.00000

12

0.06974

-0.07476

0.00000

13

0.02567

-0.03742

0.00000

14

-0.00486

0.03944

0.00000

15

-0.00720

0.00314

0.00000

16

-0.01155

0.02053

0.00000

17

0.07598

-0.01442

0.00000

18

-0.05408

0.01600

0.00000

19

0.02043

0.06484

0.00000

20

0.01236

0.17157

0.00000

21

-0.01931

-0.04468

0.00000

22

0.06272

0.19542

0.00000

23

-0.04426

-0.01106

0.00000

24

-0.07600

0.06498

0.00000

25

0.00769

0.05012

0.00000

26

-0.14040

0.16226

0.00000

27

0.02700

-0.04551

0.00000

28

-0.05315

-0.09199

0.00000

29

-0.11554

-0.06273

0.00000

30

0.00588

-0.06798

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons