Azulene (C10H8)

General Molecule Info

Charge: 1

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

Electronic States

Energy
(eV)
-384.61791

Description
S0

Multiplicity
1

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)
0.09639 b
(cm-1)
0.04048 c
(cm-1)
0.02851

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.27338

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
149.17800

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)
151.67400

IR Intesity
(km/mol)
1.98300

Eigenvectors

Diff mu X
(Debye)
0.21700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
287.71200

IR Intesity
(km/mol)
4.23400

Eigenvectors

Diff mu X
(Debye)
-0.31700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
338.74300

IR Intesity
(km/mol)
0.12000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.05300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
340.05700

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)
401.00300

IR Intesity
(km/mol)
50.60400

Eigenvectors

Diff mu X
(Debye)
1.09400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
416.26000

IR Intesity
(km/mol)
0.61700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.12100

Frequency
(cm-1)
505.50100

IR Intesity
(km/mol)
1.91800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.21300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
518.39200

IR Intesity
(km/mol)
1.61000

Eigenvectors

Diff mu X
(Debye)
0.19500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
678.74800

IR Intesity
(km/mol)
11.29400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.51700

Frequency
(cm-1)
714.60900

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)
742.71800

IR Intesity
(km/mol)
2.68400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.25200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
760.70500

IR Intesity
(km/mol)
25.53500

Eigenvectors

Diff mu X
(Debye)
0.77700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
849.30800

IR Intesity
(km/mol)
79.56700

Eigenvectors

Diff mu X
(Debye)
1.37200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
855.79800

IR Intesity
(km/mol)
15.66600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.60900

Frequency
(cm-1)
916.57800

IR Intesity
(km/mol)
21.80900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.71800

Frequency
(cm-1)
923.24000

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)
957.80000

IR Intesity
(km/mol)
50.47500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.09300

Frequency
(cm-1)
1030.79300

IR Intesity
(km/mol)
11.20900

Eigenvectors

Diff mu X
(Debye)
0.51500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1034.46700

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)
1042.81800

IR Intesity
(km/mol)
4.87100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.34000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1052.03700

IR Intesity
(km/mol)
0.00400

Eigenvectors

Diff mu X
(Debye)
0.01000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1094.42900

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)
1103.84000

IR Intesity
(km/mol)
4.13900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.31300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1112.88300

IR Intesity
(km/mol)
1.61400

Eigenvectors

Diff mu X
(Debye)
-0.19500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1132.17100

IR Intesity
(km/mol)
21.12300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.70700

Frequency
(cm-1)
1140.46200

IR Intesity
(km/mol)
15.74000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.61000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1179.46700

IR Intesity
(km/mol)
112.36200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.63100

Frequency
(cm-1)
1293.08200

IR Intesity
(km/mol)
0.06600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.04000

Frequency
(cm-1)
1314.80800

IR Intesity
(km/mol)
24.34500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.75900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1356.61500

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)
1412.24400

IR Intesity
(km/mol)
3.14500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.27300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1448.53600

IR Intesity
(km/mol)
212.58800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
2.24300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1455.48600

IR Intesity
(km/mol)
4.14400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.31300

Frequency
(cm-1)
1521.24200

IR Intesity
(km/mol)
35.48400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.91600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1535.83300

IR Intesity
(km/mol)
16.50500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.62500

Frequency
(cm-1)
1577.09700

IR Intesity
(km/mol)
1.88100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.21100

Frequency
(cm-1)
1592.38200

IR Intesity
(km/mol)
59.19300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.18400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1641.53100

IR Intesity
(km/mol)
8.08000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.43700

Frequency
(cm-1)
1652.37900

IR Intesity
(km/mol)
4.52900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.32700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3191.35400

IR Intesity
(km/mol)
1.32200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.17700

Frequency
(cm-1)
3192.54100

IR Intesity
(km/mol)
1.79100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.20600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3199.01800

IR Intesity
(km/mol)
0.93700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.14900

Frequency
(cm-1)
3202.61500

IR Intesity
(km/mol)
38.61900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.95600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3211.25600

IR Intesity
(km/mol)
28.76900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.82500

Frequency
(cm-1)
3235.85700

IR Intesity
(km/mol)
3.77300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.29900

Frequency
(cm-1)
3236.94200

IR Intesity
(km/mol)
51.31600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.10200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3283.03200

IR Intesity
(km/mol)
64.46200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.23500
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Theoretical spectral database of polycyclic aromatic hydrocarbons