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)
1046.57800

IR Intesity
(km/mol)
0.01000

Eigenvectors

Diff mu X
(Debye)
0.01500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

#

X

Y

Z

1

-0.08813

0.00000

2

0.07330

0.00000

3

0.07330

0.00000

4

-0.04417

0.00000

5

-0.04417

0.00000

6

0.01152

0.00000

7

0.01152

0.00000

8

-0.00844

0.00000

9

-0.00844

0.00000

10

0.00471

0.00000

11

0.50428

0.00000

12

-0.40894

0.00000

13

-0.40894

0.00000

14

0.25594

0.00000

15

0.25594

0.00000

16

0.01551

0.00000

17

0.01551

0.00000

18

-0.00294

0.00000