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)
-385.33849

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants
a
(cm-1)
0.09497 b
(cm-1)
0.04175 c
(cm-1)
0.02900

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.45804

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
168.81400

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
175.17200

IR Intesity
(km/mol)
1.26200

Eigenvectors

Diff mu X
(Debye)
-0.17300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
326.51200

IR Intesity
(km/mol)
8.61300

Eigenvectors

Diff mu X
(Debye)
-0.45100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
349.19700

IR Intesity
(km/mol)
0.69900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.12900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
424.52300

IR Intesity
(km/mol)
1.34000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.17800

Frequency
(cm-1)
439.18800

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
514.69400

IR Intesity
(km/mol)
1.74100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.20300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
592.94400

IR Intesity
(km/mol)
7.00600

Eigenvectors

Diff mu X
(Debye)
0.40700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
632.07000

IR Intesity
(km/mol)
2.75100

Eigenvectors

Diff mu X
(Debye)
0.25500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
684.54700

IR Intesity
(km/mol)
1.55500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.19200

Frequency
(cm-1)
733.49900

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
758.32500

IR Intesity
(km/mol)
2.68000

Eigenvectors

Diff mu X
(Debye)
0.25200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
767.67900

IR Intesity
(km/mol)
0.57000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.11600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
804.04600

IR Intesity
(km/mol)
113.52200

Eigenvectors

Diff mu X
(Debye)
1.63900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
823.64200

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
854.70100

IR Intesity
(km/mol)
6.24400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.38400

Frequency
(cm-1)
902.54700

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
947.20700

IR Intesity
(km/mol)
2.03100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.21900

Frequency
(cm-1)
968.00600

IR Intesity
(km/mol)
0.02100

Eigenvectors

Diff mu X
(Debye)
0.02200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
977.27200

IR Intesity
(km/mol)
1.31000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.17600

Frequency
(cm-1)
1002.12600

IR Intesity
(km/mol)
7.79100

Eigenvectors

Diff mu X
(Debye)
0.42900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1026.81700

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1046.57800

IR Intesity
(km/mol)
0.01000

Eigenvectors

Diff mu X
(Debye)
0.01500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1059.70200

IR Intesity
(km/mol)
13.46400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.56400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1091.26000

IR Intesity
(km/mol)
0.95700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.15000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1106.09100

IR Intesity
(km/mol)
4.82500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.33800

Frequency
(cm-1)
1216.98400

IR Intesity
(km/mol)
0.60000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.11900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1277.80900

IR Intesity
(km/mol)
5.74700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.36900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1279.73300

IR Intesity
(km/mol)
2.89700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.26200

Frequency
(cm-1)
1323.60200

IR Intesity
(km/mol)
1.70500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.20100

Frequency
(cm-1)
1361.48200

IR Intesity
(km/mol)
0.08000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.04400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1377.62200

IR Intesity
(km/mol)
2.68000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.25200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1446.50700

IR Intesity
(km/mol)
90.30300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.46200

Frequency
(cm-1)
1463.24500

IR Intesity
(km/mol)
0.02000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.02200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1514.79500

IR Intesity
(km/mol)
7.71400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.42700

Frequency
(cm-1)
1531.63300

IR Intesity
(km/mol)
6.59100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.39500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1553.36800

IR Intesity
(km/mol)
10.82600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.50600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1609.81100

IR Intesity
(km/mol)
5.91100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.37400

Frequency
(cm-1)
1659.38800

IR Intesity
(km/mol)
55.83700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.15000

Frequency
(cm-1)
1668.24500

IR Intesity
(km/mol)
2.05000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.22000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3140.91400

IR Intesity
(km/mol)
0.09700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.04800

Frequency
(cm-1)
3142.88100

IR Intesity
(km/mol)
16.79800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.63100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3150.92100

IR Intesity
(km/mol)
10.36600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.49500

Frequency
(cm-1)
3173.07800

IR Intesity
(km/mol)
48.18000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.06800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3183.99800

IR Intesity
(km/mol)
38.62800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.95600

Frequency
(cm-1)
3227.57000

IR Intesity
(km/mol)
6.55300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.39400

Frequency
(cm-1)
3244.31700

IR Intesity
(km/mol)
17.55400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.64500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3258.01800

IR Intesity
(km/mol)
23.76000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.75000
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Theoretical spectral database of polycyclic aromatic hydrocarbons