Acenaphthylene (C12H8)

General Molecule Info

Charge: 2

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

Electronic States

Energy
(eV)
-461.49413

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)
0.05061 b
(cm-1)
0.03995 c
(cm-1)
0.02232

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.29247

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
187.55800

IR Intesity
(km/mol)
2.40000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.23800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
219.68000

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)
229.66200

IR Intesity
(km/mol)
0.61800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.12100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
359.30700

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)
426.21000

IR Intesity
(km/mol)
14.19700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.58000

Frequency
(cm-1)
486.66200

IR Intesity
(km/mol)
4.92300

Eigenvectors

Diff mu X
(Debye)
-0.34100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
510.33800

IR Intesity
(km/mol)
0.34300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.09000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
528.92800

IR Intesity
(km/mol)
0.13400

Eigenvectors

Diff mu X
(Debye)
0.05600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
561.72700

IR Intesity
(km/mol)
4.02600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.30900

Frequency
(cm-1)
576.41800

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)
628.39000

IR Intesity
(km/mol)
0.42600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.10000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
670.38100

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)
675.30200

IR Intesity
(km/mol)
2.68100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.25200

Frequency
(cm-1)
697.30200

IR Intesity
(km/mol)
30.92900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.85600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
717.51300

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)
717.92900

IR Intesity
(km/mol)
0.36700

Eigenvectors

Diff mu X
(Debye)
0.09300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
745.01400

IR Intesity
(km/mol)
78.38900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.36200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
796.62100

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)
819.25700

IR Intesity
(km/mol)
1.59700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.19400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
821.03100

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)
834.87200

IR Intesity
(km/mol)
0.11400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.05200

Frequency
(cm-1)
836.16300

IR Intesity
(km/mol)
22.42700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.72900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
897.62700

IR Intesity
(km/mol)
0.26800

Eigenvectors

Diff mu X
(Debye)
0.08000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
928.32700

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)
935.07600

IR Intesity
(km/mol)
0.47900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.10700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1051.86600

IR Intesity
(km/mol)
4.87600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.34000

Frequency
(cm-1)
1081.84400

IR Intesity
(km/mol)
2.56100

Eigenvectors

Diff mu X
(Debye)
0.24600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1090.54900

IR Intesity
(km/mol)
3.91900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.30500

Frequency
(cm-1)
1111.25600

IR Intesity
(km/mol)
21.42900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.71200

Frequency
(cm-1)
1138.40400

IR Intesity
(km/mol)
8.53900

Eigenvectors

Diff mu X
(Debye)
-0.45000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1209.38400

IR Intesity
(km/mol)
2.89300

Eigenvectors

Diff mu X
(Debye)
-0.26200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1228.88100

IR Intesity
(km/mol)
11.31800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.51800

Frequency
(cm-1)
1235.03500

IR Intesity
(km/mol)
0.39800

Eigenvectors

Diff mu X
(Debye)
-0.09700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1249.22400

IR Intesity
(km/mol)
38.30600

Eigenvectors

Diff mu X
(Debye)
0.95200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1312.53200

IR Intesity
(km/mol)
15.01600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.59600

Frequency
(cm-1)
1358.88100

IR Intesity
(km/mol)
11.17900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.51400

Frequency
(cm-1)
1363.43700

IR Intesity
(km/mol)
29.98300

Eigenvectors

Diff mu X
(Debye)
-0.84200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1417.43500

IR Intesity
(km/mol)
7.90800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.43300

Frequency
(cm-1)
1445.85600

IR Intesity
(km/mol)
4.45500

Eigenvectors

Diff mu X
(Debye)
0.32500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1466.46500

IR Intesity
(km/mol)
4.86100

Eigenvectors

Diff mu X
(Debye)
-0.33900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1475.33000

IR Intesity
(km/mol)
23.39000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.74400

Frequency
(cm-1)
1488.40700

IR Intesity
(km/mol)
0.67200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.12600

Frequency
(cm-1)
1530.96400

IR Intesity
(km/mol)
6.05000

Eigenvectors

Diff mu X
(Debye)
-0.37800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1579.07000

IR Intesity
(km/mol)
7.91300

Eigenvectors

Diff mu X
(Debye)
0.43300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1586.04300

IR Intesity
(km/mol)
5.22200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.35200

Frequency
(cm-1)
1633.55200

IR Intesity
(km/mol)
12.03400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.53400

Frequency
(cm-1)
3102.75000

IR Intesity
(km/mol)
5.34000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.35600

Frequency
(cm-1)
3103.81100

IR Intesity
(km/mol)
28.03400

Eigenvectors

Diff mu X
(Debye)
-0.81500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3133.32400

IR Intesity
(km/mol)
14.02500

Eigenvectors

Diff mu X
(Debye)
-0.57600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3136.22600

IR Intesity
(km/mol)
62.33900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.21500

Frequency
(cm-1)
3148.04300

IR Intesity
(km/mol)
110.37100

Eigenvectors

Diff mu X
(Debye)
1.61600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3154.04100

IR Intesity
(km/mol)
96.58100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.51200

Frequency
(cm-1)
3170.64700

IR Intesity
(km/mol)
17.29200

Eigenvectors

Diff mu X
(Debye)
-0.64000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3196.88500

IR Intesity
(km/mol)
43.47700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.01400
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Theoretical spectral database of polycyclic aromatic hydrocarbons