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)

-1073.55865

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)

0.00795
b
(cm-1)

0.00762
c
(cm-1)

0.00389

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)

330.72500

IR Intesity
(km/mol)

0.09100

Eigenvectors

Diff mu X
(Debye)

-0.04600

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.05137

-0.00001

0.00000

2

0.05137

0.00001

0.00000

3

0.03456

-0.01294

0.00000

4

0.03456

0.01294

0.00000

5

0.03454

0.01293

0.00000

6

0.03454

-0.01293

0.00000

7

-0.00199

-0.00547

0.00000

8

-0.00199

0.00547

0.00000

9

-0.00202

0.00545

0.00000

10

-0.00202

-0.00545

0.00000

11

0.03930

-0.02380

0.00000

12

0.03930

0.02380

0.00000

13

0.03928

0.02377

0.00000

14

0.03928

-0.02377

0.00000

15

0.03832

-0.00001

0.00000

16

0.03832

0.00001

0.00000

17

-0.00991

-0.06716

0.00000

18

-0.00991

0.06716

0.00000

19

-0.00994

0.06713

0.00000

20

-0.00994

-0.06713

0.00000

21

-0.04842

-0.05362

0.00000

22

-0.04843

0.05362

0.00000

23

-0.04845

0.05358

0.00000

24

-0.04846

-0.05358

0.00000

25

-0.04710

-0.02710

0.00000

26

-0.04710

0.02710

0.00000

27

-0.04713

0.02708

0.00000

28

-0.04713

-0.02708

0.00000

29

0.03957

0.00000

0.00000

30

0.03957

0.00000

0.00000

31

-0.00872

-0.11826

0.00000

32

-0.00872

0.11826

0.00000

33

-0.00875

0.11823

0.00000

34

-0.00875

-0.11823

0.00000

35

-0.06792

-0.06538

0.00000

36

-0.06793

0.06538

0.00000

37

-0.06795

0.06535

0.00000

38

-0.06796

-0.06535

0.00000

39

-0.07647

-0.01195

0.00000

40

-0.07648

0.01195

0.00000

41

-0.07649

0.01193

0.00000

42

-0.07650

-0.01192

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons