Theoretical spectral database of polycyclic aromatic hydrocarbons

Energy
(eV)
-385.86921

Description
S0

Multiplicity
1

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)
0.09470 b
(cm-1)
0.04162 c
(cm-1)
0.02891

Dipole Moments

mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.41127

Vibration Analisys

Harmonic: link
Anharmonic: None

Frequency
(cm-1)
946.56200

IR Intesity
(km/mol)
0.03500

Eigenvectors

Diff mu X
(Debye)
0.02900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

#

X

Y

Z

1

0.00171

0.00000

2

0.00001

0.00000

3

0.00001

0.00000

4

-0.00395

0.00000

5

-0.00395

0.00000

6

0.00020

0.00000

7

0.00020

0.00000

8

0.05948

0.00000

9

0.05948

0.00000

10

-0.13108

0.00000

11

-0.00387

0.00000

12

-0.00479

0.00000

13

-0.00479

0.00000

14

0.03013

0.00000

15

0.03013

0.00000

16

-0.28422

0.00000

17

-0.28422

0.00000

18

0.73456

0.00000