Azulene (C10H8)

General Molecule Info

Charge: 2

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

Electronic States

Energy
(eV)
-385.86921

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
CC-PVDZ

Symmetry Group
C2v

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

Rotational Constants
a
(cm-1)
0.09470 b
(cm-1)
0.04162 c
(cm-1)
0.02891

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.41127

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
168.42100

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)
173.17500

IR Intesity
(km/mol)
1.22600

Eigenvectors

Diff mu X
(Debye)
-0.17000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
326.56100

IR Intesity
(km/mol)
7.71700

Eigenvectors

Diff mu X
(Debye)
-0.42700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
338.78000

IR Intesity
(km/mol)
0.71200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.13000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
411.64600

IR Intesity
(km/mol)
1.32700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.17700

Frequency
(cm-1)
432.97600

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)
498.55800

IR Intesity
(km/mol)
1.73500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.20300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
577.59800

IR Intesity
(km/mol)
6.84600

Eigenvectors

Diff mu X
(Debye)
-0.40300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
614.92700

IR Intesity
(km/mol)
1.47600

Eigenvectors

Diff mu X
(Debye)
0.18700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
682.55400

IR Intesity
(km/mol)
0.97800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.15200

Frequency
(cm-1)
741.79600

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)
747.39200

IR Intesity
(km/mol)
2.60600

Eigenvectors

Diff mu X
(Debye)
0.24800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
747.49900

IR Intesity
(km/mol)
0.33000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.08800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
790.36200

IR Intesity
(km/mol)
79.22900

Eigenvectors

Diff mu X
(Debye)
1.36900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
805.92900

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)
830.72500

IR Intesity
(km/mol)
5.40900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.35800

Frequency
(cm-1)
885.48400

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)
911.34700

IR Intesity
(km/mol)
2.21600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.22900

Frequency
(cm-1)
946.56200

IR Intesity
(km/mol)
0.03500

Eigenvectors

Diff mu X
(Debye)
0.02900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
966.66000

IR Intesity
(km/mol)
2.08600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.22200

Frequency
(cm-1)
983.54500

IR Intesity
(km/mol)
3.57800

Eigenvectors

Diff mu X
(Debye)
0.29100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1001.90400

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)
1017.41100

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
-0.00100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1023.18700

IR Intesity
(km/mol)
13.03400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.55500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1061.83300

IR Intesity
(km/mol)
0.05800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.03700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1074.42700

IR Intesity
(km/mol)
7.05900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.40900

Frequency
(cm-1)
1183.83600

IR Intesity
(km/mol)
0.16300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.06200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1233.22200

IR Intesity
(km/mol)
7.48300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.42100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1240.38300

IR Intesity
(km/mol)
0.37100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.09400

Frequency
(cm-1)
1303.73000

IR Intesity
(km/mol)
0.74900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.13300

Frequency
(cm-1)
1313.85100

IR Intesity
(km/mol)
3.47100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.28700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1332.49000

IR Intesity
(km/mol)
0.87500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.14400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1421.67700

IR Intesity
(km/mol)
76.30900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.34400

Frequency
(cm-1)
1425.09800

IR Intesity
(km/mol)
0.55800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.11500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1484.29200

IR Intesity
(km/mol)
6.37300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.38800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1487.46800

IR Intesity
(km/mol)
27.71900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.81000

Frequency
(cm-1)
1546.05700

IR Intesity
(km/mol)
8.66900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.45300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1583.80300

IR Intesity
(km/mol)
6.75400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.40000

Frequency
(cm-1)
1648.99400

IR Intesity
(km/mol)
60.20500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.19400

Frequency
(cm-1)
1651.56600

IR Intesity
(km/mol)
4.01000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.30800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3140.10300

IR Intesity
(km/mol)
0.18800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.06700

Frequency
(cm-1)
3142.23300

IR Intesity
(km/mol)
12.78800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.55000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3150.61600

IR Intesity
(km/mol)
7.25000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.41400

Frequency
(cm-1)
3170.42500

IR Intesity
(km/mol)
32.77200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.88100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3179.63600

IR Intesity
(km/mol)
22.81700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.73500

Frequency
(cm-1)
3204.88000

IR Intesity
(km/mol)
7.42200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.41900

Frequency
(cm-1)
3223.72500

IR Intesity
(km/mol)
13.42200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.56400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3233.18000

IR Intesity
(km/mol)
11.16800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.51400
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Theoretical spectral database of polycyclic aromatic hydrocarbons