Theoretical spectral database of polycyclic aromatic hydrocarbons

Energy
(eV)
-385.71438

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
CC-PVTZ

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)
0.09692 b
(cm-1)
0.04154 c
(cm-1)
0.02908

Dipole Moments

mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.16806

Vibration Analisys

Harmonic: link
Anharmonic: None

Frequency
(cm-1)
162.06100

IR Intesity
(km/mol)
1.06700

Eigenvectors

Diff mu X
(Debye)
0.15900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

#

X

Y

Z

1

0.12821

0.00000

2

0.02419

0.00000

3

0.02419

0.00000

4

-0.10297

0.00000

5

-0.10297

0.00000

6

-0.08212

0.00000

7

-0.08212

0.00000

8

0.01906

0.00000

9

0.01906

0.00000

10

0.11932

0.00000

11

0.27083

0.00000

12

0.06969

0.00000

13

0.06969

0.00000

14

-0.15099

0.00000

15

-0.15099

0.00000

16

0.03908

0.00000

17

0.03908

0.00000

18

0.24412

0.00000