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)
936.72700

IR Intesity
(km/mol)
0.11700

Eigenvectors

Diff mu X
(Debye)
0.05300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

#

X

Y

Z

1

0.00234

0.00000

2

0.00030

0.00000

3

0.00030

0.00000

4

-0.00488

0.00000

5

-0.00488

0.00000

6

0.00054

0.00000

7

0.00054

0.00000

8

0.05881

0.00000

9

0.05881

0.00000

10

-0.13041

0.00000

11

-0.00767

0.00000

12

-0.00635

0.00000

13

-0.00635

0.00000

14

0.03598

0.00000

15

0.03598

0.00000

16

-0.28389

0.00000

17

-0.28389

0.00000

18

0.73676

0.00000