Theoretical spectral database of polycyclic aromatic hydrocarbons

Energy
(eV)
-385.08486

Description
D0

Multiplicity
2

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)
0.09616 b
(cm-1)
0.04121 c
(cm-1)
0.02885

Dipole Moments

mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.23901

Vibration Analisys

Harmonic: link
Anharmonic: None

Frequency
(cm-1)
1090.99000

IR Intesity
(km/mol)
0.31100

Eigenvectors

Diff mu X
(Debye)
0.08600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

#

X

Y

Z

1

-0.10489

0.00000

2

0.08142

0.00000

3

0.08142

0.00000

4

-0.03794

0.00000

5

-0.03794

0.00000

6

0.00743

0.00000

7

0.00743

0.00000

8

-0.00371

0.00000

9

-0.00371

0.00000

10

0.00169

0.00000

11

0.52909

0.00000

12

-0.40080

0.00000

13

-0.40080

0.00000

14

0.18184

0.00000

15

0.18184

0.00000

16

0.00547

0.00000

17

0.00547

0.00000

18

0.00261

0.00000