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)
-385.08486

Description
D0

Multiplicity
2

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)
0.09616 b
(cm-1)
0.04121 c
(cm-1)
0.02885

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.23901

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
163.62200

IR Intesity
(km/mol)
1.67500

Eigenvectors

Diff mu X
(Debye)
-0.19900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
164.76100

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)
311.70100

IR Intesity
(km/mol)
7.63300

Eigenvectors

Diff mu X
(Debye)
-0.42500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
348.75400

IR Intesity
(km/mol)
1.12300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.16300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
395.79400

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)
423.77300

IR Intesity
(km/mol)
0.48300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.10700

Frequency
(cm-1)
518.43100

IR Intesity
(km/mol)
4.08700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.31100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
520.75200

IR Intesity
(km/mol)
21.00200

Eigenvectors

Diff mu X
(Debye)
-0.70500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
590.68900

IR Intesity
(km/mol)
0.14300

Eigenvectors

Diff mu X
(Debye)
0.05800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
690.18900

IR Intesity
(km/mol)
0.06100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.03800

Frequency
(cm-1)
725.99800

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)
750.37300

IR Intesity
(km/mol)
2.79800

Eigenvectors

Diff mu X
(Debye)
0.25700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
776.91700

IR Intesity
(km/mol)
1.04500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.15700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
814.21600

IR Intesity
(km/mol)
108.29100

Eigenvectors

Diff mu X
(Debye)
1.60100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
874.36500

IR Intesity
(km/mol)
5.45100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.35900

Frequency
(cm-1)
880.16500

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)
938.26000

IR Intesity
(km/mol)
0.54500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.11400

Frequency
(cm-1)
940.58900

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)
964.61400

IR Intesity
(km/mol)
0.00300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00900

Frequency
(cm-1)
998.66500

IR Intesity
(km/mol)
2.39600

Eigenvectors

Diff mu X
(Debye)
0.23800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1025.85200

IR Intesity
(km/mol)
6.12300

Eigenvectors

Diff mu X
(Debye)
0.38100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1069.64100

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)
1071.13100

IR Intesity
(km/mol)
1.63300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.19700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1090.99000

IR Intesity
(km/mol)
0.31100

Eigenvectors

Diff mu X
(Debye)
0.08600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1095.72900

IR Intesity
(km/mol)
0.45800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.10400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1123.47900

IR Intesity
(km/mol)
12.67000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.54800

Frequency
(cm-1)
1181.84900

IR Intesity
(km/mol)
0.07800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.04300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1256.20600

IR Intesity
(km/mol)
4.36100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.32100

Frequency
(cm-1)
1293.66200

IR Intesity
(km/mol)
2.77300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.25600

Frequency
(cm-1)
1305.17800

IR Intesity
(km/mol)
2.88600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.26100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1353.07300

IR Intesity
(km/mol)
3.04900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.26900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1433.91900

IR Intesity
(km/mol)
7.23300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.41400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1435.58200

IR Intesity
(km/mol)
126.71500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.73200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1453.45700

IR Intesity
(km/mol)
94.83000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.49800

Frequency
(cm-1)
1500.71200

IR Intesity
(km/mol)
3.88600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.30300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1525.38000

IR Intesity
(km/mol)
59.76300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.18900

Frequency
(cm-1)
1535.43300

IR Intesity
(km/mol)
27.53700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.80700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1619.84100

IR Intesity
(km/mol)
10.38900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.49600

Frequency
(cm-1)
1630.12100

IR Intesity
(km/mol)
6.93500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.40500

Frequency
(cm-1)
1653.77400

IR Intesity
(km/mol)
27.10800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.80100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3180.59200

IR Intesity
(km/mol)
7.28200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.41500

Frequency
(cm-1)
3181.37600

IR Intesity
(km/mol)
6.61300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.39600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3189.46300

IR Intesity
(km/mol)
0.02400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.02400

Frequency
(cm-1)
3204.91300

IR Intesity
(km/mol)
1.21400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.17000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3212.71100

IR Intesity
(km/mol)
1.47900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.18700

Frequency
(cm-1)
3260.35800

IR Intesity
(km/mol)
0.02700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.02500

Frequency
(cm-1)
3263.92400

IR Intesity
(km/mol)
1.58600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.19400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3288.11400

IR Intesity
(km/mol)
0.13100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.05600
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Theoretical spectral database of polycyclic aromatic hydrocarbons