Azulene (C10H8)

General Molecule Info

Charge: -1

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

Electronic States

Energy
(eV)
-385.60867

Description
D0

Multiplicity
2

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)
0.09587 b
(cm-1)
0.04112 c
(cm-1)
0.02878

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.18402

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
160.02600

IR Intesity
(km/mol)
1.76200

Eigenvectors

Diff mu X
(Debye)
-0.20400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
161.15700

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)
309.14900

IR Intesity
(km/mol)
9.60600

Eigenvectors

Diff mu X
(Debye)
-0.47700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
332.54200

IR Intesity
(km/mol)
0.68400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.12700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
387.91300

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)
402.06600

IR Intesity
(km/mol)
0.23700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.07500

Frequency
(cm-1)
494.14500

IR Intesity
(km/mol)
6.20400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.38300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
503.19800

IR Intesity
(km/mol)
21.57900

Eigenvectors

Diff mu X
(Debye)
-0.71500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
574.95500

IR Intesity
(km/mol)
0.23800

Eigenvectors

Diff mu X
(Debye)
0.07500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
691.61800

IR Intesity
(km/mol)
0.13500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.05600

Frequency
(cm-1)
737.16500

IR Intesity
(km/mol)
4.97600

Eigenvectors

Diff mu X
(Debye)
0.34300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
737.72500

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)
756.40900

IR Intesity
(km/mol)
0.15100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.06000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
802.23800

IR Intesity
(km/mol)
80.08900

Eigenvectors

Diff mu X
(Debye)
1.37700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
844.97000

IR Intesity
(km/mol)
4.83100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.33800

Frequency
(cm-1)
871.18300

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)
904.20500

IR Intesity
(km/mol)
0.19100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.06700

Frequency
(cm-1)
927.71500

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)
971.36900

IR Intesity
(km/mol)
41.83600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.99500

Frequency
(cm-1)
975.82000

IR Intesity
(km/mol)
1.29700

Eigenvectors

Diff mu X
(Debye)
0.17500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1004.19800

IR Intesity
(km/mol)
3.92900

Eigenvectors

Diff mu X
(Debye)
0.30500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1042.54200

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)
1057.19500

IR Intesity
(km/mol)
0.17100

Eigenvectors

Diff mu X
(Debye)
-0.06400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1059.44700

IR Intesity
(km/mol)
7.80600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.43000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1084.88700

IR Intesity
(km/mol)
0.20400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.06900

Frequency
(cm-1)
1085.25600

IR Intesity
(km/mol)
5.99900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.37700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1167.76300

IR Intesity
(km/mol)
0.08000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.04300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1251.79300

IR Intesity
(km/mol)
4.77400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.33600

Frequency
(cm-1)
1268.15900

IR Intesity
(km/mol)
18.07400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.65400

Frequency
(cm-1)
1276.90500

IR Intesity
(km/mol)
0.09300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.04700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1307.04600

IR Intesity
(km/mol)
0.03600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.02900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1374.44400

IR Intesity
(km/mol)
1.80000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.20600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1408.88800

IR Intesity
(km/mol)
107.49500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.59500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1435.77600

IR Intesity
(km/mol)
162.16600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.95900

Frequency
(cm-1)
1484.17900

IR Intesity
(km/mol)
52.47700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.11400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1491.54400

IR Intesity
(km/mol)
53.46000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.12500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1494.42000

IR Intesity
(km/mol)
6.49100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.39200

Frequency
(cm-1)
1594.41500

IR Intesity
(km/mol)
22.68700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.73300

Frequency
(cm-1)
1617.35900

IR Intesity
(km/mol)
0.00200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.00700

Frequency
(cm-1)
1636.21000

IR Intesity
(km/mol)
0.95500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.15000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3163.38800

IR Intesity
(km/mol)
1.59900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.19500

Frequency
(cm-1)
3170.09600

IR Intesity
(km/mol)
0.33600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.08900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3178.92500

IR Intesity
(km/mol)
0.63200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.12200

Frequency
(cm-1)
3198.92000

IR Intesity
(km/mol)
8.99200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.46100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3208.62100

IR Intesity
(km/mol)
26.49800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.79200

Frequency
(cm-1)
3221.23500

IR Intesity
(km/mol)
5.90000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.37400

Frequency
(cm-1)
3244.79000

IR Intesity
(km/mol)
29.14500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.83100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3255.02700

IR Intesity
(km/mol)
7.36900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.41800
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Theoretical spectral database of polycyclic aromatic hydrocarbons