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)

1380.04100

IR Intesity
(km/mol)

284.01800

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

2.59300

Eigenvectors

#

X

Y

Z

1

0.00000

-0.01088

-0.01025

2

0.00000

0.01088

-0.01025

3

0.00000

0.06533

0.00677

4

0.00000

0.03277

0.00679

5

0.00000

-0.03277

0.00679

6

0.00000

-0.06533

0.00677

7

0.00000

0.04292

-0.00519

8

0.00000

-0.00345

-0.00797

9

0.00000

0.00345

-0.00797

10

0.00000

-0.04292

-0.00519

11

0.00000

-0.11609

0.04537

12

0.00000

-0.00595

0.00299

13

0.00000

0.00595

0.00299

14

0.00000

0.11609

0.04537

15

0.00000

0.00660

-0.01984

16

0.00000

-0.00660

-0.01984

17

0.00000

0.00007

0.02108

18

0.00000

0.00379

-0.00133

19

0.00000

-0.00379

-0.00133

20

0.00000

-0.00007

0.02108

21

0.00000

-0.02406

0.00389

22

0.00000

-0.00772

0.00251

23

0.00000

0.00772

0.00251

24

0.00000

0.02406

0.00389

25

0.00000

0.00345

-0.09099

26

0.00000

-0.00345

-0.09099

27

0.00000

0.07485

0.04699

28

0.00000

-0.07485

0.04699

29

0.00000

-0.00032

-0.03833

30

0.00000

0.00246

0.02983

31

0.00000

-0.00246

0.02983

32

0.00000

0.00032

-0.03833

33

0.00000

-0.05041

-0.00943

34

0.00000

0.02095

0.01942

35

0.00000

-0.02095

0.01942

36

0.00000

0.05041

-0.00943

37

0.00000

-0.05095

-0.02691

38

0.00000

0.01808

0.01836

39

0.00000

-0.01808

0.01836

40

0.00000

0.05095

-0.02691

41

0.00000

0.00527

-0.00258

42

0.00000

-0.00527

-0.00258

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Theoretical spectral database of polycyclic aromatic hydrocarbons