Theoretical spectral database of polycyclic aromatic hydrocarbons

Energy
(eV)
-385.33887

Description
D0

Multiplicity
2

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)
0.09476 b
(cm-1)
0.04104 c
(cm-1)
0.02864

Dipole Moments

mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.36944

Vibration Analisys

Harmonic: link
Anharmonic: None

Frequency
(cm-1)
144.30600

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

0.13192

0.00000

2

0.02534

0.00000

3

0.02534

0.00000

4

-0.10627

0.00000

5

-0.10627

0.00000

6

-0.08153

0.00000

7

-0.08153

0.00000

8

0.02672

0.00000

9

0.02672

0.00000

10

0.10959

0.00000

11

0.25995

0.00000

12

0.05280

0.00000

13

0.05280

0.00000

14

-0.17006

0.00000

15

-0.17006

0.00000

16

0.06067

0.00000

17

0.06067

0.00000

18

0.21007

0.00000