Bisanthene (C28H14)

General Molecule Info

Charge: 0

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

Electronic States

Energy
(eV)

-1074.10796

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Rotational Constants

a
(cm-1)

0.00789
b
(cm-1)

0.00764
c
(cm-1)

0.00388

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

540.33900

IR Intesity
(km/mol)

0.00000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.03954

0.00000

2

0.00000

-0.03954

0.00000

3

0.03205

0.05307

0.00000

4

0.03205

-0.05307

0.00000

5

-0.03205

0.05307

0.00000

6

-0.03205

-0.05307

0.00000

7

0.01349

0.05788

0.00000

8

0.01349

-0.05788

0.00000

9

-0.01349

0.05788

0.00000

10

-0.01349

-0.05788

0.00000

11

0.04829

-0.01245

0.00000

12

0.04829

0.01245

0.00000

13

-0.04829

-0.01245

0.00000

14

-0.04829

0.01245

0.00000

15

0.00000

0.00622

0.00000

16

0.00000

-0.00621

0.00000

17

0.02989

-0.04451

0.00000

18

0.02989

0.04451

0.00000

19

-0.02988

-0.04451

0.00000

20

-0.02988

0.04451

0.00000

21

-0.02062

-0.01647

0.00000

22

-0.02062

0.01647

0.00000

23

0.02062

-0.01646

0.00000

24

0.02062

0.01646

0.00000

25

-0.01373

0.06164

0.00000

26

-0.01373

-0.06164

0.00000

27

0.01373

0.06165

0.00000

28

0.01373

-0.06165

0.00000

29

0.00000

0.07683

0.00000

30

0.00000

-0.07682

0.00000

31

0.03088

-0.08331

0.00000

32

0.03088

0.08331

0.00000

33

-0.03087

-0.08331

0.00000

34

-0.03087

0.08331

0.00000

35

-0.07830

-0.04923

0.00000

36

-0.07830

0.04923

0.00000

37

0.07830

-0.04923

0.00000

38

0.07830

0.04923

0.00000

39

-0.06256

0.08812

0.00000

40

-0.06256

-0.08812

0.00000

41

0.06256

0.08812

0.00000

42

0.06256

-0.08812

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons