Acenaphthylene (C12H8)

General Molecule Info

Charge: -1

Inchi:1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H/q-1

Electronic States

Energy
(eV)
-461.48811

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group

Symmetry Elements
S0

Rotational Constants
a
(cm-1)
0.05036 b
(cm-1)
0.04065 c
(cm-1)
0.02249

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.14723

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
165.85700

IR Intesity
(km/mol)
5.20300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.35100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
219.56200

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)
235.55300

IR Intesity
(km/mol)
3.42000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.28400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
383.99200

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)
432.82300

IR Intesity
(km/mol)
1.51800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.19000

Frequency
(cm-1)
475.71800

IR Intesity
(km/mol)
0.01000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.01500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
480.63800

IR Intesity
(km/mol)
1.15100

Eigenvectors

Diff mu X
(Debye)
0.16500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
534.81700

IR Intesity
(km/mol)
1.56800

Eigenvectors

Diff mu X
(Debye)
-0.19300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
577.59500

IR Intesity
(km/mol)
3.02200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.26700

Frequency
(cm-1)
599.43300

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)
626.84900

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)
674.24100

IR Intesity
(km/mol)
0.57000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.11600

Frequency
(cm-1)
691.42600

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)
718.45800

IR Intesity
(km/mol)
0.01700

Eigenvectors

Diff mu X
(Debye)
-0.02000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
762.24900

IR Intesity
(km/mol)
42.32100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.00100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
789.93800

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)
807.02900

IR Intesity
(km/mol)
27.03100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.80000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
838.79400

IR Intesity
(km/mol)
0.41000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.09900

Frequency
(cm-1)
871.17500

IR Intesity
(km/mol)
65.78500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.24800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
904.04700

IR Intesity
(km/mol)
3.28200

Eigenvectors

Diff mu X
(Debye)
0.27900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
943.76100

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)
959.17200

IR Intesity
(km/mol)
2.44000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.24000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
966.62700

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)
1013.17700

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)
1022.09300

IR Intesity
(km/mol)
1.86000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.21000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1041.40600

IR Intesity
(km/mol)
2.65500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.25100

Frequency
(cm-1)
1055.06200

IR Intesity
(km/mol)
0.00500

Eigenvectors

Diff mu X
(Debye)
-0.01100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1076.22300

IR Intesity
(km/mol)
2.65200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.25100

Frequency
(cm-1)
1140.38400

IR Intesity
(km/mol)
2.06800

Eigenvectors

Diff mu X
(Debye)
0.22100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1140.39700

IR Intesity
(km/mol)
12.27200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.53900

Frequency
(cm-1)
1217.73100

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)
1241.34100

IR Intesity
(km/mol)
4.04700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.30900

Frequency
(cm-1)
1253.36000

IR Intesity
(km/mol)
2.10700

Eigenvectors

Diff mu X
(Debye)
0.22300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1278.68300

IR Intesity
(km/mol)
4.12600

Eigenvectors

Diff mu X
(Debye)
0.31200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1301.71100

IR Intesity
(km/mol)
0.40200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.09800

Frequency
(cm-1)
1361.77500

IR Intesity
(km/mol)
1.09900

Eigenvectors

Diff mu X
(Debye)
0.16100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1410.85500

IR Intesity
(km/mol)
2.02800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.21900

Frequency
(cm-1)
1446.19300

IR Intesity
(km/mol)
4.98800

Eigenvectors

Diff mu X
(Debye)
-0.34400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1479.42000

IR Intesity
(km/mol)
15.45700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.60500

Frequency
(cm-1)
1486.84700

IR Intesity
(km/mol)
23.06600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.73900

Frequency
(cm-1)
1510.38100

IR Intesity
(km/mol)
22.38900

Eigenvectors

Diff mu X
(Debye)
0.72800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1540.35200

IR Intesity
(km/mol)
6.68400

Eigenvectors

Diff mu X
(Debye)
-0.39800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1557.30500

IR Intesity
(km/mol)
10.12900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.49000

Frequency
(cm-1)
1657.34100

IR Intesity
(km/mol)
0.02800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.02600

Frequency
(cm-1)
1669.69700

IR Intesity
(km/mol)
0.07600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.04200

Frequency
(cm-1)
1677.66200

IR Intesity
(km/mol)
2.49600

Eigenvectors

Diff mu X
(Debye)
-0.24300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3180.15300

IR Intesity
(km/mol)
0.34200

Eigenvectors

Diff mu X
(Debye)
-0.09000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3180.72600

IR Intesity
(km/mol)
0.09600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.04800

Frequency
(cm-1)
3191.18300

IR Intesity
(km/mol)
4.89600

Eigenvectors

Diff mu X
(Debye)
-0.34000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3191.91000

IR Intesity
(km/mol)
36.94000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.93500

Frequency
(cm-1)
3207.56800

IR Intesity
(km/mol)
69.20100

Eigenvectors

Diff mu X
(Debye)
-1.28000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3208.86000

IR Intesity
(km/mol)
15.40900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.60400

Frequency
(cm-1)
3234.27900

IR Intesity
(km/mol)
1.87600

Eigenvectors

Diff mu X
(Debye)
-0.21100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3258.06000

IR Intesity
(km/mol)
26.05700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.78500
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Theoretical spectral database of polycyclic aromatic hydrocarbons