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)

-385.59031

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

Vibration Analisis Harmonic

Frequency
(cm-1)

1525.30600

IR Intesity
(km/mol)

3.06000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.26900

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

-0.14400

0.00000

2

0.00000

0.09079

0.07642

3

0.00000

0.09079

-0.07642

4

0.00000

-0.00923

0.08887

5

0.00000

-0.00923

-0.08887

6

0.00000

-0.00993

-0.06570

7

0.00000

-0.00993

0.06570

8

0.00000

-0.00803

-0.00686

9

0.00000

-0.00803

0.00686

10

0.00000

0.02808

0.00000

11

0.00000

0.19963

0.00000

12

0.00000

-0.05997

0.11765

13

0.00000

-0.05997

-0.11765

14

0.00000

-0.05137

-0.08775

15

0.00000

-0.05137

0.08775

16

0.00000

-0.02589

0.03400

17

0.00000

-0.02589

-0.03400

18

0.00000

-0.05989

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons