Bisanthene (C28H14)

General Molecule Info

Charge: -1

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/q-1

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)

1197.34900

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

-0.06293

0.00000

0.00000

2

0.06293

0.00000

0.00000

3

-0.02457

0.06208

0.00000

4

0.02457

0.06208

0.00000

5

-0.02457

-0.06208

0.00000

6

0.02457

-0.06208

0.00000

7

0.03160

0.01531

0.00000

8

-0.03160

0.01531

0.00000

9

0.03160

-0.01531

0.00000

10

-0.03160

-0.01531

0.00000

11

0.00574

0.00736

0.00000

12

-0.00574

0.00736

0.00000

13

0.00574

-0.00736

0.00000

14

-0.00574

-0.00736

0.00000

15

-0.02753

0.00000

0.00000

16

0.02753

0.00000

0.00000

17

0.00381

-0.02862

0.00000

18

-0.00381

-0.02862

0.00000

19

0.00381

0.02862

0.00000

20

-0.00381

0.02862

0.00000

21

-0.01746

0.03050

0.00000

22

0.01746

0.03050

0.00000

23

-0.01746

-0.03050

0.00000

24

0.01746

-0.03050

0.00000

25

0.03245

-0.02615

0.00000

26

-0.03245

-0.02615

0.00000

27

0.03245

0.02615

0.00000

28

-0.03245

0.02615

0.00000

29

-0.02988

0.00000

0.00000

30

0.02988

0.00000

0.00000

31

0.00714

-0.28726

0.00000

32

-0.00714

-0.28726

0.00000

33

0.00714

0.28726

0.00000

34

-0.00714

0.28726

0.00000

35

0.06664

0.08065

0.00000

36

-0.06664

0.08065

0.00000

37

0.06663

-0.08064

0.00000

38

-0.06663

-0.08064

0.00000

39

0.09220

-0.05829

0.00000

40

-0.09220

-0.05829

0.00000

41

0.09220

0.05829

0.00000

42

-0.09220

0.05829

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons