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)

3232.74800

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

0.00002

0.00000

0.00000

2

-0.00002

0.00000

0.00000

3

0.00001

0.00047

0.00000

4

-0.00001

0.00047

0.00000

5

0.00001

-0.00047

0.00000

6

-0.00001

-0.00047

0.00000

7

-0.00097

0.00058

0.00000

8

0.00097

0.00058

0.00000

9

-0.00097

-0.00058

0.00000

10

0.00097

-0.00058

0.00000

11

-0.00004

0.00025

0.00000

12

0.00004

0.00025

0.00000

13

-0.00004

-0.00025

0.00000

14

0.00004

-0.00025

0.00000

15

0.00077

0.00000

0.00000

16

-0.00077

0.00000

0.00000

17

0.00474

0.00090

0.00000

18

-0.00474

0.00090

0.00000

19

0.00474

-0.00090

0.00000

20

-0.00474

-0.00090

0.00000

21

0.00703

-0.01112

0.00000

22

-0.00703

-0.01112

0.00000

23

0.00703

0.01111

0.00000

24

-0.00703

0.01111

0.00000

25

-0.01807

-0.03452

0.00000

26

0.01807

-0.03452

0.00000

27

-0.01806

0.03450

0.00000

28

0.01806

0.03450

0.00000

29

-0.00899

0.00000

0.00000

30

0.00899

0.00000

0.00000

31

-0.04859

-0.00178

0.00000

32

0.04859

-0.00178

0.00000

33

-0.04856

0.00178

0.00000

34

0.04856

0.00178

0.00000

35

-0.07011

0.12087

0.00000

36

0.07011

0.12087

0.00000

37

-0.07007

-0.12080

0.00000

38

0.07007

-0.12080

0.00000

39

0.21455

0.39975

0.00000

40

-0.21455

0.39976

0.00000

41

0.21443

-0.39952

0.00000

42

-0.21443

-0.39952

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons