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)
401.00300

IR Intesity
(km/mol)
50.60400

Eigenvectors

Diff mu X
(Debye)
1.09400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

#

X

Y

Z

1

0.00299

0.00000

2

0.00628

0.00000

3

0.00628

0.00000

4

-0.00006

0.00000

5

-0.00006

0.00000

6

-0.09085

0.00000

7

-0.09085

0.00000

8

0.08539

0.00000

9

0.08539

0.00000

10

-0.11084

0.00000

11

0.04665

0.00000

12

0.06742

0.00000

13

0.06742

0.00000

14

0.12493

0.00000

15

0.12493

0.00000

16

0.46078

0.00000

17

0.46078

0.00000

18

-0.08700

0.00000