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)

-1073.90161

Description
D0

Multiplicity
2

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)

0.00793
b
(cm-1)

0.00763
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)

1637.67700

IR Intesity
(km/mol)

85.97200

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

1.42600

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.02574

0.00000

2

0.00000

-0.02574

0.00000

3

-0.02181

0.02885

0.00000

4

0.02181

0.02885

0.00000

5

0.02181

0.02885

0.00000

6

-0.02181

0.02885

0.00000

7

0.04583

-0.02485

0.00000

8

-0.04583

-0.02485

0.00000

9

-0.04583

-0.02485

0.00000

10

0.04583

-0.02485

0.00000

11

0.00908

-0.05629

0.00000

12

-0.00908

-0.05629

0.00000

13

-0.00908

-0.05629

0.00000

14

0.00908

-0.05629

0.00000

15

0.00000

0.05339

0.00000

16

0.00000

0.05339

0.00000

17

-0.00139

0.05645

0.00000

18

0.00139

0.05645

0.00000

19

0.00139

0.05645

0.00000

20

-0.00139

0.05645

0.00000

21

0.00888

-0.03193

0.00000

22

-0.00888

-0.03193

0.00000

23

-0.00888

-0.03193

0.00000

24

0.00888

-0.03193

0.00000

25

-0.05086

0.03473

0.00000

26

0.05086

0.03473

0.00000

27

0.05086

0.03473

0.00000

28

-0.05086

0.03473

0.00000

29

0.00000

-0.10729

0.00000

30

0.00000

-0.10729

0.00000

31

0.00132

-0.10060

0.00000

32

-0.00132

-0.10060

0.00000

33

-0.00132

-0.10060

0.00000

34

0.00132

-0.10060

0.00000

35

0.03678

-0.02322

0.00000

36

-0.03678

-0.02322

0.00000

37

-0.03678

-0.02322

0.00000

38

0.03678

-0.02322

0.00000

39

0.14710

-0.06992

0.00000

40

-0.14710

-0.06992

0.00000

41

-0.14710

-0.06992

0.00000

42

0.14710

-0.06992

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons