Theoretical spectral database of polycyclic aromatic hydrocarbons

Energy
(eV)
-385.86921

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
CC-PVDZ

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)
0.09470 b
(cm-1)
0.04162 c
(cm-1)
0.02891

Dipole Moments

mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.41127

Vibration Analisys

Harmonic: link
Anharmonic: None

Frequency
(cm-1)
577.59800

IR Intesity
(km/mol)
6.84600

Eigenvectors

Diff mu X
(Debye)
-0.40300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

#

X

Y

Z

1

-0.05091

0.00000

2

0.05993

0.00000

3

0.05993

0.00000

4

-0.01093

0.00000

5

-0.01093

0.00000

6

0.06549

0.00000

7

0.06549

0.00000

8

-0.10684

0.00000

9

-0.10684

0.00000

10

0.11418

0.00000

11

-0.25524

0.00000

12

-0.04585

0.00000

13

-0.04585

0.00000

14

-0.21002

0.00000

15

-0.21002

0.00000

16

-0.22777

0.00000

17

-0.22777

0.00000

18

0.28718

0.00000