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)

331.06500

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

0.00000

0.00000

2

0.00000

0.00000

0.00000

3

0.00000

0.00000

0.07842

4

0.00000

0.00000

-0.07842

5

0.00000

0.00000

-0.07842

6

0.00000

0.00000

0.07842

7

0.00000

0.00000

0.05545

8

0.00000

0.00000

-0.05545

9

0.00000

0.00000

-0.05545

10

0.00000

0.00000

0.05545

11

0.00000

0.00000

0.07116

12

0.00000

0.00000

-0.07116

13

0.00000

0.00000

-0.07116

14

0.00000

0.00000

0.07116

15

0.00000

0.00000

0.00000

16

0.00000

0.00000

0.00000

17

0.00000

0.00000

-0.01320

18

0.00000

0.00000

0.01320

19

0.00000

0.00000

0.01320

20

0.00000

0.00000

-0.01320

21

0.00000

0.00000

-0.04802

22

0.00000

0.00000

0.04802

23

0.00000

0.00000

0.04802

24

0.00000

0.00000

-0.04802

25

0.00000

0.00000

0.04330

26

0.00000

0.00000

-0.04330

27

0.00000

0.00000

-0.04330

28

0.00000

0.00000

0.04330

29

0.00000

0.00000

0.00000

30

0.00000

0.00000

0.00000

31

0.00000

0.00000

-0.07274

32

0.00000

0.00000

0.07274

33

0.00000

0.00000

0.07274

34

0.00000

0.00000

-0.07274

35

0.00000

0.00000

-0.13534

36

0.00000

0.00000

0.13534

37

0.00000

0.00000

0.13534

38

0.00000

0.00000

-0.13534

39

0.00000

0.00000

0.04957

40

0.00000

0.00000

-0.04957

41

0.00000

0.00000

-0.04957

42

0.00000

0.00000

0.04957

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Theoretical spectral database of polycyclic aromatic hydrocarbons