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)
-385.87618

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)
0.09453 b
(cm-1)
0.04092 c
(cm-1)
0.02856

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.38427

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
161.16000

IR Intesity
(km/mol)
0.57900

Eigenvectors

Diff mu X
(Debye)
0.11700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
206.23700

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)
314.08500

IR Intesity
(km/mol)
12.57500

Eigenvectors

Diff mu X
(Debye)
-0.54600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
339.51400

IR Intesity
(km/mol)
2.65900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.25100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
397.13500

IR Intesity
(km/mol)
1.00600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.15400

Frequency
(cm-1)
452.54600

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)
505.46600

IR Intesity
(km/mol)
2.08300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.22200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
589.19000

IR Intesity
(km/mol)
5.91000

Eigenvectors

Diff mu X
(Debye)
0.37400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
612.03500

IR Intesity
(km/mol)
17.21100

Eigenvectors

Diff mu X
(Debye)
-0.63800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
665.74700

IR Intesity
(km/mol)
8.26100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.44200

Frequency
(cm-1)
670.04900

IR Intesity
(km/mol)
41.11900

Eigenvectors

Diff mu X
(Debye)
0.98600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
695.66000

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)
697.57600

IR Intesity
(km/mol)
179.41200

Eigenvectors

Diff mu X
(Debye)
2.06100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
726.43100

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)
771.97600

IR Intesity
(km/mol)
1.12800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.16300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
783.68900

IR Intesity
(km/mol)
21.19200

Eigenvectors

Diff mu X
(Debye)
0.70800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
813.05000

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)
819.79800

IR Intesity
(km/mol)
27.49600

Eigenvectors

Diff mu X
(Debye)
0.80700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
861.83100

IR Intesity
(km/mol)
0.17900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.06500

Frequency
(cm-1)
916.92900

IR Intesity
(km/mol)
0.16100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.06200

Frequency
(cm-1)
927.71600

IR Intesity
(km/mol)
0.59000

Eigenvectors

Diff mu X
(Debye)
-0.11800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
928.64800

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)
936.65100

IR Intesity
(km/mol)
10.35200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.49500

Frequency
(cm-1)
1038.99000

IR Intesity
(km/mol)
0.47600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.10600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1077.35500

IR Intesity
(km/mol)
1.44500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.18500

Frequency
(cm-1)
1083.02200

IR Intesity
(km/mol)
3.24700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.27700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1191.07300

IR Intesity
(km/mol)
6.47900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.39200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1232.16500

IR Intesity
(km/mol)
0.51700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.11100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1234.32700

IR Intesity
(km/mol)
0.00700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.01300

Frequency
(cm-1)
1262.26000

IR Intesity
(km/mol)
55.98500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.15100

Frequency
(cm-1)
1290.28200

IR Intesity
(km/mol)
11.52700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.52200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1391.55900

IR Intesity
(km/mol)
0.41700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.09900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1403.44700

IR Intesity
(km/mol)
0.38500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.09500

Frequency
(cm-1)
1414.58100

IR Intesity
(km/mol)
1.23700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.17100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1464.91900

IR Intesity
(km/mol)
0.83400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.14000

Frequency
(cm-1)
1469.34400

IR Intesity
(km/mol)
0.78700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.13600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1480.35300

IR Intesity
(km/mol)
30.72200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.85300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1540.10500

IR Intesity
(km/mol)
206.63300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-2.21100

Frequency
(cm-1)
1580.31600

IR Intesity
(km/mol)
14.10000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.57800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1622.96800

IR Intesity
(km/mol)
47.83900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.06400

Frequency
(cm-1)
3086.60000

IR Intesity
(km/mol)
116.19200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.65800

Frequency
(cm-1)
3089.61600

IR Intesity
(km/mol)
31.96300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.87000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3116.89300

IR Intesity
(km/mol)
6.27700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.38500

Frequency
(cm-1)
3120.78700

IR Intesity
(km/mol)
211.02500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-2.23500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3137.32100

IR Intesity
(km/mol)
138.20400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.80900

Frequency
(cm-1)
3161.67100

IR Intesity
(km/mol)
0.01500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.01900

Frequency
(cm-1)
3172.27500

IR Intesity
(km/mol)
92.09400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.47600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3195.58100

IR Intesity
(km/mol)
78.02800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.35900
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Theoretical spectral database of polycyclic aromatic hydrocarbons