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)
-385.71438

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)
162.06100

IR Intesity
(km/mol)
1.06700

Eigenvectors

Diff mu X
(Debye)
0.15900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
164.37000

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)
308.51600

IR Intesity
(km/mol)
5.32900

Eigenvectors

Diff mu X
(Debye)
0.35500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
330.26400

IR Intesity
(km/mol)
8.83800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.45700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
388.91500

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)
415.36200

IR Intesity
(km/mol)
2.26600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.23200

Frequency
(cm-1)
499.94100

IR Intesity
(km/mol)
14.51500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.58600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
506.33500

IR Intesity
(km/mol)
14.11200

Eigenvectors

Diff mu X
(Debye)
-0.57800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
576.58100

IR Intesity
(km/mol)
0.11400

Eigenvectors

Diff mu X
(Debye)
0.05200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
699.52000

IR Intesity
(km/mol)
1.86500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.21000

Frequency
(cm-1)
736.99500

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)
739.20000

IR Intesity
(km/mol)
5.41200

Eigenvectors

Diff mu X
(Debye)
0.35800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
761.82400

IR Intesity
(km/mol)
3.26400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.27800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
807.77200

IR Intesity
(km/mol)
78.39500

Eigenvectors

Diff mu X
(Debye)
1.36200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
853.75700

IR Intesity
(km/mol)
1.07700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.16000

Frequency
(cm-1)
874.00700

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)
911.21300

IR Intesity
(km/mol)
7.79500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.43000

Frequency
(cm-1)
932.34300

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)
966.42600

IR Intesity
(km/mol)
87.26600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.43700

Frequency
(cm-1)
983.24700

IR Intesity
(km/mol)
1.98500

Eigenvectors

Diff mu X
(Debye)
0.21700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1009.03200

IR Intesity
(km/mol)
5.17100

Eigenvectors

Diff mu X
(Debye)
0.35000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1048.69900

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)
1064.17300

IR Intesity
(km/mol)
0.30000

Eigenvectors

Diff mu X
(Debye)
-0.08400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1071.48600

IR Intesity
(km/mol)
25.41300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.77600

Diff mu Z
(Debye)
0.00000

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

Frequency
(cm-1)
1109.44200

IR Intesity
(km/mol)
0.37700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.09400

Frequency
(cm-1)
1166.95600

IR Intesity
(km/mol)
3.86100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.30200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1245.79200

IR Intesity
(km/mol)
7.36000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.41700

Frequency
(cm-1)
1264.40600

IR Intesity
(km/mol)
2.33800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.23500

Frequency
(cm-1)
1280.63700

IR Intesity
(km/mol)
3.49200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.28700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1309.10900

IR Intesity
(km/mol)
0.19100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.06700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1387.81400

IR Intesity
(km/mol)
4.51900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.32700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1431.47400

IR Intesity
(km/mol)
105.35400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.57900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1434.99900

IR Intesity
(km/mol)
125.92100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.72600

Frequency
(cm-1)
1482.92800

IR Intesity
(km/mol)
41.88800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.99600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1497.27400

IR Intesity
(km/mol)
86.91600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.43400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1505.12200

IR Intesity
(km/mol)
2.32000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.23400

Frequency
(cm-1)
1592.70600

IR Intesity
(km/mol)
24.11100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.75500

Frequency
(cm-1)
1598.70500

IR Intesity
(km/mol)
1.26800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.17300

Frequency
(cm-1)
1634.31500

IR Intesity
(km/mol)
7.61200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.42400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3150.47900

IR Intesity
(km/mol)
2.29700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.23300

Frequency
(cm-1)
3156.53300

IR Intesity
(km/mol)
1.29400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.17500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3163.90700

IR Intesity
(km/mol)
1.90200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.21200

Frequency
(cm-1)
3188.18800

IR Intesity
(km/mol)
18.82500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.66700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3196.43600

IR Intesity
(km/mol)
60.18500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.19300

Frequency
(cm-1)
3211.77400

IR Intesity
(km/mol)
8.16100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.43900

Frequency
(cm-1)
3234.29300

IR Intesity
(km/mol)
82.74700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.39900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3245.72000

IR Intesity
(km/mol)
76.97600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.35000
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Theoretical spectral database of polycyclic aromatic hydrocarbons