Azulene (C10H8)

General Molecule Info

Charge: -1

Inchi:1S/C10H9/c1-2-5-9-7-4-8-10(9)6-3-1/h1-7H,8H2/q-1

Electronic States

Energy
(eV)

-385.87618

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)

0.09453
b
(cm-1)

0.04092
c
(cm-1)

0.02856

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

-0.38427

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1083.02200

IR Intesity
(km/mol)

3.24700

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.27700

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.08744

0.00000

2

0.00000

-0.02791

0.03968

3

0.00000

-0.02791

-0.03968

4

0.00000

-0.05544

0.05844

5

0.00000

-0.05544

-0.05844

6

0.00000

0.05759

0.02146

7

0.00000

0.05759

-0.02146

8

0.00000

0.01100

-0.05533

9

0.00000

0.01100

0.05533

10

0.00000

-0.06891

0.00000

11

0.00000

0.32579

0.00000

12

0.00000

0.05902

-0.15373

13

0.00000

0.05902

0.15373

14

0.00000

-0.01966

0.24425

15

0.00000

-0.01966

-0.24425

16

0.00000

0.04491

-0.16088

17

0.00000

0.04491

0.16088

18

0.00000

-0.36350

0.00000

Back
Theoretical spectral database of polycyclic aromatic hydrocarbons