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)

1432.66700

IR Intesity
(km/mol)

7.74200

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.42800

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.09478

0.00000

2

0.00000

0.09478

0.00000

3

-0.00038

-0.07873

0.00000

4

0.00038

-0.07873

0.00000

5

0.00038

-0.07873

0.00000

6

-0.00038

-0.07873

0.00000

7

-0.02486

0.02674

0.00000

8

0.02486

0.02674

0.00000

9

0.02486

0.02674

0.00000

10

-0.02486

0.02675

0.00000

11

0.05351

-0.00700

0.00000

12

-0.05351

-0.00700

0.00000

13

-0.05351

-0.00700

0.00000

14

0.05351

-0.00700

0.00000

15

0.00000

0.01864

0.00000

16

0.00000

0.01864

0.00000

17

-0.01350

0.03478

0.00000

18

0.01350

0.03478

0.00000

19

0.01350

0.03479

0.00000

20

-0.01350

0.03479

0.00000

21

-0.01587

-0.02327

0.00000

22

0.01587

-0.02327

0.00000

23

0.01587

-0.02327

0.00000

24

-0.01587

-0.02327

0.00000

25

0.01804

0.00041

0.00000

26

-0.01804

0.00041

0.00000

27

-0.01804

0.00041

0.00000

28

0.01804

0.00041

0.00000

29

0.00000

-0.27231

0.00000

30

0.00000

-0.27231

0.00000

31

-0.01288

0.02319

0.00000

32

0.01287

0.02319

0.00000

33

0.01287

0.02319

0.00000

34

-0.01287

0.02319

0.00000

35

0.01653

-0.00564

0.00000

36

-0.01653

-0.00564

0.00000

37

-0.01653

-0.00564

0.00000

38

0.01653

-0.00564

0.00000

39

0.01275

0.00374

0.00000

40

-0.01276

0.00374

0.00000

41

-0.01276

0.00374

0.00000

42

0.01276

0.00374

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons