Benzo[a]coronene (C28H14)

General Molecule Info

Charge: 0

Inchi:1S/C28H14/c1-2-4-20-19(3-1)21-13-11-17-9-7-15-5-6-16-8-10-18-12-14-22(20)28-26(18)24(16)23(15)25(17)27(21)28/h1-14H

Electronic States

Energy
(eV)

-1073.90487

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.01067
b
(cm-1)

0.00577
c
(cm-1)

0.00374

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.09400

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

520.94600

IR Intesity
(km/mol)

0.87300

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.14400

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.00595

0.00385

2

0.00000

-0.00595

-0.00385

3

0.00000

-0.03363

0.00029

4

0.00000

0.04759

-0.03370

5

0.00000

0.04759

0.03370

6

0.00000

-0.03363

-0.00029

7

0.00000

-0.02803

-0.01035

8

0.00000

0.03110

-0.07559

9

0.00000

0.03110

0.07559

10

0.00000

-0.02803

0.01035

11

0.00000

0.04713

-0.03519

12

0.00000

-0.04056

-0.05104

13

0.00000

-0.04056

0.05104

14

0.00000

0.04713

0.03519

15

0.00000

-0.01430

-0.01329

16

0.00000

-0.01430

0.01329

17

0.00000

-0.03644

-0.02890

18

0.00000

-0.01125

0.00679

19

0.00000

-0.01125

-0.00679

20

0.00000

-0.03644

0.02890

21

0.00000

-0.04562

-0.01733

22

0.00000

0.03926

-0.03674

23

0.00000

0.03926

0.03674

24

0.00000

-0.04562

0.01733

25

0.00000

0.05021

-0.06429

26

0.00000

0.05021

0.06429

27

0.00000

0.01081

-0.04629

28

0.00000

0.01081

0.04629

29

0.00000

-0.03701

-0.05155

30

0.00000

-0.01104

0.03361

31

0.00000

-0.01104

-0.03361

32

0.00000

-0.03701

0.05155

33

0.00000

-0.05784

-0.02467

34

0.00000

0.09317

-0.00535

35

0.00000

0.09317

0.00535

36

0.00000

-0.05784

0.02467

37

0.00000

-0.04562

-0.07943

38

0.00000

-0.11575

-0.09429

39

0.00000

-0.11575

0.09429

40

0.00000

-0.04562

0.07943

41

0.00000

0.05100

-0.08417

42

0.00000

0.05100

0.08417

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Theoretical spectral database of polycyclic aromatic hydrocarbons