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)

478.43800

IR Intesity
(km/mol)

4.27400

Eigenvectors

Diff mu X
(Debye)

-0.31800

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.02847

0.00000

0.00000

2

-0.02847

0.00000

0.00000

3

-0.00154

0.00000

0.00000

4

-0.01836

0.00000

0.00000

5

-0.01836

0.00000

0.00000

6

-0.00154

0.00000

0.00000

7

-0.00471

0.00000

0.00000

8

0.04783

0.00000

0.00000

9

0.04783

0.00000

0.00000

10

-0.00471

0.00000

0.00000

11

0.09839

0.00000

0.00000

12

-0.01380

0.00000

0.00000

13

-0.01380

0.00000

0.00000

14

0.09839

0.00000

0.00000

15

0.01581

0.00000

0.00000

16

0.01581

0.00000

0.00000

17

0.06917

0.00000

0.00000

18

-0.04960

0.00000

0.00000

19

-0.04960

0.00000

0.00000

20

0.06917

0.00000

0.00000

21

-0.07443

0.00000

0.00000

22

0.02519

0.00000

0.00000

23

0.02519

0.00000

0.00000

24

-0.07443

0.00000

0.00000

25

-0.05970

0.00000

0.00000

26

-0.05970

0.00000

0.00000

27

0.02627

0.00000

0.00000

28

0.02627

0.00000

0.00000

29

0.16996

0.00000

0.00000

30

-0.12816

0.00000

0.00000

31

-0.12816

0.00000

0.00000

32

0.16996

0.00000

0.00000

33

-0.11416

0.00000

0.00000

34

0.02038

0.00000

0.00000

35

0.02038

0.00000

0.00000

36

-0.11416

0.00000

0.00000

37

-0.00540

0.00000

0.00000

38

-0.08281

0.00000

0.00000

39

-0.08281

0.00000

0.00000

40

-0.00540

0.00000

0.00000

41

-0.24147

0.00000

0.00000

42

-0.24147

0.00000

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons