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)

577.04800

IR Intesity
(km/mol)

13.71100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.57000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.02753

0.02699

2

0.00000

-0.02753

-0.02699

3

0.00000

-0.00013

0.02575

4

0.00000

0.00330

-0.04302

5

0.00000

0.00330

0.04302

6

0.00000

-0.00013

-0.02575

7

0.00000

0.04098

0.04034

8

0.00000

0.01710

-0.05792

9

0.00000

0.01710

0.05792

10

0.00000

0.04098

-0.04034

11

0.00000

0.00991

0.04099

12

0.00000

-0.01492

-0.05139

13

0.00000

-0.01492

0.05139

14

0.00000

0.00991

-0.04099

15

0.00000

-0.04412

-0.03407

16

0.00000

-0.04412

0.03407

17

0.00000

0.02831

0.00982

18

0.00000

-0.04043

0.07064

19

0.00000

-0.04043

-0.07064

20

0.00000

0.02831

-0.00982

21

0.00000

0.06035

0.00297

22

0.00000

0.02034

0.03318

23

0.00000

0.02034

-0.03318

24

0.00000

0.06035

-0.00297

25

0.00000

-0.02389

0.04233

26

0.00000

-0.02389

-0.04233

27

0.00000

-0.03184

0.04230

28

0.00000

-0.03184

-0.04230

29

0.00000

0.02838

0.08629

30

0.00000

-0.04094

0.11538

31

0.00000

-0.04094

-0.11538

32

0.00000

0.02838

-0.08629

33

0.00000

0.04782

-0.00510

34

0.00000

0.09619

0.07730

35

0.00000

0.09619

-0.07730

36

0.00000

0.04782

0.00510

37

0.00000

0.00642

0.06453

38

0.00000

-0.08209

-0.09059

39

0.00000

-0.08209

0.09059

40

0.00000

0.00642

-0.06453

41

0.00000

-0.02509

0.01254

42

0.00000

-0.02509

-0.01254

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Theoretical spectral database of polycyclic aromatic hydrocarbons