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)

-385.71438

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

Vibration Analisis Harmonic

Frequency
(cm-1)

1087.48300

IR Intesity
(km/mol)

3.89000

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

-0.30300

Diff mu Z
(Debye)

0.00000

Eigenvectors

#

X

Y

Z

1

0.00000

0.05848

0.00000

2

0.00000

-0.01651

0.04328

3

0.00000

-0.01651

-0.04328

4

0.00000

-0.04452

0.05506

5

0.00000

-0.04452

-0.05506

6

0.00000

0.04255

0.00631

7

0.00000

0.04255

-0.00631

8

0.00000

0.03502

-0.05325

9

0.00000

0.03502

0.05325

10

0.00000

-0.09362

0.00000

11

0.00000

0.24121

0.00000

12

0.00000

0.05090

-0.12971

13

0.00000

0.05090

0.12971

14

0.00000

-0.01477

0.19931

15

0.00000

-0.01477

-0.19931

16

0.00000

0.09654

-0.23258

17

0.00000

0.09654

0.23258

18

0.00000

-0.48183

0.00000

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Theoretical spectral database of polycyclic aromatic hydrocarbons