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)
968.00600

IR Intesity
(km/mol)
0.02100

Eigenvectors

Diff mu X
(Debye)
0.02200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

#

X

Y

Z

1

0.00680

0.00000

2

0.00162

0.00000

3

0.00162

0.00000

4

-0.00977

0.00000

5

-0.00977

0.00000

6

0.00016

0.00000

7

0.00016

0.00000

8

0.06139

0.00000

9

0.06139

0.00000

10

-0.13138

0.00000

11

-0.03474

0.00000

12

-0.01315

0.00000

13

-0.01315

0.00000

14

0.06143

0.00000

15

0.06143

0.00000

16

-0.28601

0.00000

17

-0.28601

0.00000

18

0.72206

0.00000