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)
-385.33887

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)
0.09476 b
(cm-1)
0.04104 c
(cm-1)
0.02864

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.36944

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
144.30600

IR Intesity
(km/mol)
0.01000

Eigenvectors

Diff mu X
(Debye)
0.01500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
192.21200

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)
304.92300

IR Intesity
(km/mol)
6.53000

Eigenvectors

Diff mu X
(Debye)
-0.39300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
349.65500

IR Intesity
(km/mol)
0.12900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.05500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
409.74400

IR Intesity
(km/mol)
0.20700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.07000

Frequency
(cm-1)
447.47600

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)
515.97300

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.00300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
599.32200

IR Intesity
(km/mol)
2.97200

Eigenvectors

Diff mu X
(Debye)
0.26500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
623.52100

IR Intesity
(km/mol)
4.11700

Eigenvectors

Diff mu X
(Debye)
-0.31200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
671.38900

IR Intesity
(km/mol)
19.02200

Eigenvectors

Diff mu X
(Debye)
0.67100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
675.23800

IR Intesity
(km/mol)
0.68700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.12800

Frequency
(cm-1)
699.65400

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)
700.74300

IR Intesity
(km/mol)
60.00300

Eigenvectors

Diff mu X
(Debye)
1.19200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
729.68900

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)
785.80400

IR Intesity
(km/mol)
8.47900

Eigenvectors

Diff mu X
(Debye)
0.44800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
788.69500

IR Intesity
(km/mol)
0.20500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.07000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
817.26900

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)
829.08700

IR Intesity
(km/mol)
12.41700

Eigenvectors

Diff mu X
(Debye)
0.54200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
881.47700

IR Intesity
(km/mol)
21.16200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.70800

Frequency
(cm-1)
942.23900

IR Intesity
(km/mol)
11.74300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.52700

Frequency
(cm-1)
946.92200

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)
950.29900

IR Intesity
(km/mol)
0.20500

Eigenvectors

Diff mu X
(Debye)
-0.07000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
974.35000

IR Intesity
(km/mol)
0.20700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.07000

Frequency
(cm-1)
1074.68800

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)
1079.79700

IR Intesity
(km/mol)
46.21400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.04600

Frequency
(cm-1)
1102.65100

IR Intesity
(km/mol)
6.83300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.40200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1223.90700

IR Intesity
(km/mol)
3.30800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.28000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1256.98700

IR Intesity
(km/mol)
57.15200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.16300

Frequency
(cm-1)
1259.56100

IR Intesity
(km/mol)
17.95600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.65200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1303.47400

IR Intesity
(km/mol)
1.80300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.20700

Frequency
(cm-1)
1331.39800

IR Intesity
(km/mol)
49.00500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.07700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1384.58700

IR Intesity
(km/mol)
1.90500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.21200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1408.57700

IR Intesity
(km/mol)
0.89200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.14500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1409.33900

IR Intesity
(km/mol)
8.14800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.43900

Frequency
(cm-1)
1436.94400

IR Intesity
(km/mol)
21.53100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.71400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1474.33700

IR Intesity
(km/mol)
17.99200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.65300

Frequency
(cm-1)
1497.74400

IR Intesity
(km/mol)
0.01500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.01900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1566.46900

IR Intesity
(km/mol)
10.79700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.50500

Frequency
(cm-1)
1581.98100

IR Intesity
(km/mol)
7.50300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.42100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1643.43100

IR Intesity
(km/mol)
32.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.87000

Frequency
(cm-1)
3056.40500

IR Intesity
(km/mol)
17.19200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.63800

Frequency
(cm-1)
3063.00600

IR Intesity
(km/mol)
5.99400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.37700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3090.66600

IR Intesity
(km/mol)
47.49600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.06000

Frequency
(cm-1)
3098.66500

IR Intesity
(km/mol)
268.29900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-2.52000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3135.20800

IR Intesity
(km/mol)
61.61800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.20800

Frequency
(cm-1)
3157.29000

IR Intesity
(km/mol)
6.18100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.38200

Frequency
(cm-1)
3172.81600

IR Intesity
(km/mol)
116.13600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.65800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3196.21500

IR Intesity
(km/mol)
149.91800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.88400
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Theoretical spectral database of polycyclic aromatic hydrocarbons