Theoretical spectral database of polycyclic aromatic hydrocarbons

Energy
(eV)
-385.59031

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)
0.09601 b
(cm-1)
0.04114 c
(cm-1)
0.02880

Dipole Moments

mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.20118

Vibration Analisys

Harmonic: link
Anharmonic: None

Frequency
(cm-1)
879.29800

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

-0.03223

0.00000

3

0.03223

0.00000

4

0.04242

0.00000

5

-0.04242

0.00000

6

0.02242

0.00000

7

-0.02242

0.00000

8

0.08501

0.00000

9

-0.08501

0.00000

10

0.00000

11

0.00000

12

-0.23017

0.00000

13

0.23017

0.00000

14

-0.32069

0.00000

15

0.32069

0.00000

16

-0.46310

0.00000

17

0.46310

0.00000

18

0.00000