Theoretical spectral database of polycyclic aromatic hydrocarbons

Energy
(eV)
-385.85306

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)
0.09480 b
(cm-1)
0.04163 c
(cm-1)
0.02893

Dipole Moments

mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.43892

Vibration Analisys

Harmonic: link
Anharmonic: None

Frequency
(cm-1)
797.78700

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

#

X

Y

Z

1

0.00000

2

0.03194

0.00000

3

-0.03194

0.00000

4

-0.02131

0.00000

5

0.02131

0.00000

6

-0.05962

0.00000

7

0.05962

0.00000

8

-0.09415

0.00000

9

0.09415

0.00000

10

0.00000

11

0.00000

12

0.19943

0.00000

13

-0.19943

0.00000

14

0.27166

0.00000

15

-0.27166

0.00000

16

0.46595

0.00000

17

-0.46595

0.00000

18

0.00000