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)

700.34000

IR Intesity
(km/mol)

1.19600

Eigenvectors

Diff mu X
(Debye)

-0.16800

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

-0.06522

0.00000

0.00000

2

-0.06522

0.00000

0.00000

3

-0.02005

0.03763

0.00000

4

-0.02005

-0.03764

0.00000

5

-0.02005

-0.03763

0.00000

6

-0.02005

0.03763

0.00000

7

0.01403

0.04947

0.00000

8

0.01403

-0.04947

0.00000

9

0.01403

-0.04947

0.00000

10

0.01403

0.04947

0.00000

11

-0.00569

-0.02202

0.00000

12

-0.00569

0.02202

0.00000

13

-0.00569

0.02202

0.00000

14

-0.00569

-0.02202

0.00000

15

-0.02092

0.00000

0.00000

16

-0.02092

0.00000

0.00000

17

0.01730

-0.04983

0.00000

18

0.01730

0.04983

0.00000

19

0.01730

0.04983

0.00000

20

0.01730

-0.04983

0.00000

21

0.02064

-0.05435

0.00000

22

0.02064

0.05435

0.00000

23

0.02064

0.05435

0.00000

24

0.02064

-0.05435

0.00000

25

0.02312

0.06926

0.00000

26

0.02312

-0.06926

0.00000

27

0.02312

-0.06926

0.00000

28

0.02312

0.06926

0.00000

29

-0.02065

0.00000

0.00000

30

-0.02065

0.00000

0.00000

31

0.01805

-0.02832

0.00000

32

0.01805

0.02832

0.00000

33

0.01805

0.02832

0.00000

34

0.01805

-0.02832

0.00000

35

-0.04165

-0.09145

0.00000

36

-0.04165

0.09145

0.00000

37

-0.04165

0.09145

0.00000

38

-0.04165

-0.09145

0.00000

39

-0.04092

0.10422

0.00000

40

-0.04092

-0.10422

0.00000

41

-0.04092

-0.10422

0.00000

42

-0.04092

0.10422

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons