Benzo[a]coronene (C28H14)

General Molecule Info

Charge: 2

Inchi:1S/C28H14/c1-2-4-20-19(3-1)21-13-11-17-9-7-15-5-6-16-8-10-18-12-14-22(20)28-26(18)24(16)23(15)25(17)27(21)28/h1-14H/q+2

Electronic States

Energy
(eV)

-1073.52965

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.01071
b
(cm-1)

0.00574
c
(cm-1)

0.00373

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.04297

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

3218.98400

IR Intesity
(km/mol)

0.69100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.12800

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.00010

-0.00001

2

0.00000

-0.00010

0.00001

3

0.00000

0.00001

-0.00005

4

0.00000

0.00004

-0.00040

5

0.00000

0.00004

0.00040

6

0.00000

0.00001

0.00005

7

0.00000

0.00012

0.00006

8

0.00000

-0.00070

-0.00099

9

0.00000

-0.00070

0.00099

10

0.00000

0.00012

-0.00006

11

0.00000

0.00000

-0.00009

12

0.00000

-0.02807

0.04999

13

0.00000

-0.02807

-0.04999

14

0.00000

0.00000

0.00009

15

0.00000

-0.00014

-0.00044

16

0.00000

-0.00014

0.00044

17

0.00000

0.00208

0.00025

18

0.00000

0.00976

-0.00014

19

0.00000

0.00976

0.00013

20

0.00000

0.00208

-0.00025

21

0.00000

-0.00039

0.00007

22

0.00000

0.00061

-0.00140

23

0.00000

0.00061

0.00140

24

0.00000

-0.00039

-0.00007

25

0.00000

0.00011

0.00009

26

0.00000

0.00011

-0.00009

27

0.00000

0.00002

-0.00012

28

0.00000

0.00002

0.00012

29

0.00000

-0.02371

0.00023

30

0.00000

-0.10912

0.00075

31

0.00000

-0.10913

-0.00075

32

0.00000

-0.02372

-0.00023

33

0.00000

0.00184

-0.00272

34

0.00000

-0.00612

0.01444

35

0.00000

-0.00612

-0.01445

36

0.00000

0.00184

0.00272

37

0.00000

-0.00059

0.00100

38

0.00000

0.33725

-0.57383

39

0.00000

0.33725

0.57382

40

0.00000

-0.00060

-0.00101

41

0.00000

-0.00134

0.00004

42

0.00000

-0.00133

-0.00004

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Theoretical spectral database of polycyclic aromatic hydrocarbons