Theoretical spectral database of polycyclic aromatic hydrocarbons

Energy
(eV)
-385.60867

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
CC-PVDZ

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)
0.09587 b
(cm-1)
0.04112 c
(cm-1)
0.02878

Dipole Moments

mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.18402

Vibration Analisys

Harmonic: link
Anharmonic: None

Frequency
(cm-1)
1004.19800

IR Intesity
(km/mol)
3.92900

Eigenvectors

Diff mu X
(Debye)
0.30500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

#

X

Y

Z

1

0.06926

0.00000

2

0.01154

0.00000

3

0.01154

0.00000

4

-0.08995

0.00000

5

-0.08995

0.00000

6

0.03694

0.00000

7

0.03694

0.00000

8

-0.02705

0.00000

9

-0.02705

0.00000

10

0.01999

0.00000

11

-0.42408

0.00000

12

-0.04027

0.00000

13

-0.04027

0.00000

14

0.49577

0.00000

15

0.49577

0.00000

16

0.06316

0.00000

17

0.06316

0.00000

18

-0.04431

0.00000