Theoretical spectral database of polycyclic aromatic hydrocarbons

Energy
(eV)
-384.61791

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)
0.09639 b
(cm-1)
0.04048 c
(cm-1)
0.02851

Dipole Moments

mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.27338

Vibration Analisys

Harmonic: link
Anharmonic: None

Frequency
(cm-1)
1034.46700

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

#

X

Y

Z

1

0.00000

2

0.03681

0.00000

3

-0.03681

0.00000

4

-0.00502

0.00000

5

0.00502

0.00000

6

0.04143

0.00000

7

-0.04143

0.00000

8

0.10829

0.00000

9

-0.10829

0.00000

10

0.00000

11

0.00000

12

0.19972

0.00000

13

-0.19972

0.00000

14

0.07497

0.00000

15

-0.07497

0.00000

16

-0.52355

0.00000

17

0.52355

0.00000

18

0.00000