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)
582.28000

IR Intesity
(km/mol)
0.20500

Eigenvectors

Diff mu X
(Debye)
0.07000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

#

X

Y

Z

1

0.13122

0.00000

2

-0.11444

0.00000

3

-0.11444

0.00000

4

0.07880

0.00000

5

0.07880

0.00000

6

-0.03062

0.00000

7

-0.03062

0.00000

8

-0.01451

0.00000

9

-0.01451

0.00000

10

0.01647

0.00000

11

0.27865

0.00000

12

-0.25947

0.00000

13

-0.25947

0.00000

14

0.20385

0.00000

15

0.20385

0.00000

16

-0.01646

0.00000

17

-0.01646

0.00000

18

0.03046

0.00000