Theoretical spectral database of polycyclic aromatic hydrocarbons

Energy
(eV)
-385.33849

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)
0.09497 b
(cm-1)
0.04175 c
(cm-1)
0.02900

Dipole Moments

mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.45804

Vibration Analisys

Harmonic: link
Anharmonic: None

Frequency
(cm-1)
758.32500

IR Intesity
(km/mol)
2.68000

Eigenvectors

Diff mu X
(Debye)
0.25200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

#

X

Y

Z

1

-0.06874

0.00000

2

-0.02124

0.00000

3

-0.02124

0.00000

4

-0.03384

0.00000

5

-0.03384

0.00000

6

0.02570

0.00000

7

0.02570

0.00000

8

0.01309

0.00000

9

0.01309

0.00000

10

0.04961

0.00000

11

0.35675

0.00000

12

0.41606

0.00000

13

0.41606

0.00000

14

0.18213

0.00000

15

0.18213

0.00000

16

-0.36438

0.00000

17

-0.36438

0.00000

18

-0.20854

0.00000