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)
-461.21366

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)
0.05139 b
(cm-1)
0.03981 c
(cm-1)
0.02243

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.36522

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
177.03100

IR Intesity
(km/mol)
8.09000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.43800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
205.58700

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)
210.83800

IR Intesity
(km/mol)
9.64700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.47800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
369.92900

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)
415.97700

IR Intesity
(km/mol)
7.93300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.43300

Frequency
(cm-1)
470.39300

IR Intesity
(km/mol)
1.03400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.15600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
483.00900

IR Intesity
(km/mol)
24.46000

Eigenvectors

Diff mu X
(Debye)
-0.76100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
509.50400

IR Intesity
(km/mol)
0.90100

Eigenvectors

Diff mu X
(Debye)
-0.14600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
530.57800

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)
559.22000

IR Intesity
(km/mol)
0.79500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.13700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
565.34400

IR Intesity
(km/mol)
8.71600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.45400

Frequency
(cm-1)
641.42300

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)
679.50100

IR Intesity
(km/mol)
0.31000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.08600

Frequency
(cm-1)
731.32800

IR Intesity
(km/mol)
0.78500

Eigenvectors

Diff mu X
(Debye)
-0.13600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
778.50600

IR Intesity
(km/mol)
46.10800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.04500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
808.24600

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)
819.42900

IR Intesity
(km/mol)
0.20200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.06900

Frequency
(cm-1)
823.38100

IR Intesity
(km/mol)
0.59600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.11900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
888.55400

IR Intesity
(km/mol)
86.48100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.43100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
895.13900

IR Intesity
(km/mol)
10.65900

Eigenvectors

Diff mu X
(Debye)
-0.50200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
957.06100

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)
991.07700

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)
1001.48600

IR Intesity
(km/mol)
0.22100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.07200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1054.47200

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)
1060.92900

IR Intesity
(km/mol)
0.14500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.05900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1077.37800

IR Intesity
(km/mol)
43.57800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.01600

Frequency
(cm-1)
1081.04500

IR Intesity
(km/mol)
67.08100

Eigenvectors

Diff mu X
(Debye)
1.26000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1095.90300

IR Intesity
(km/mol)
16.29700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.62100

Frequency
(cm-1)
1107.05400

IR Intesity
(km/mol)
44.70700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.02900

Frequency
(cm-1)
1160.73300

IR Intesity
(km/mol)
61.85900

Eigenvectors

Diff mu X
(Debye)
1.21000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1187.52600

IR Intesity
(km/mol)
79.35300

Eigenvectors

Diff mu X
(Debye)
1.37000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1244.76800

IR Intesity
(km/mol)
42.76700

Eigenvectors

Diff mu X
(Debye)
1.00600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1263.57700

IR Intesity
(km/mol)
29.93200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.84200

Frequency
(cm-1)
1281.48800

IR Intesity
(km/mol)
23.65100

Eigenvectors

Diff mu X
(Debye)
0.74800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1300.83200

IR Intesity
(km/mol)
27.89900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.81300

Frequency
(cm-1)
1355.57500

IR Intesity
(km/mol)
63.25700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.22400

Frequency
(cm-1)
1368.29100

IR Intesity
(km/mol)
0.38000

Eigenvectors

Diff mu X
(Debye)
0.09500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1409.30400

IR Intesity
(km/mol)
10.15300

Eigenvectors

Diff mu X
(Debye)
-0.49000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1422.60000

IR Intesity
(km/mol)
0.38000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.09500

Frequency
(cm-1)
1464.80000

IR Intesity
(km/mol)
41.42500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.99000

Frequency
(cm-1)
1473.12800

IR Intesity
(km/mol)
2.40400

Eigenvectors

Diff mu X
(Debye)
-0.23900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1520.84400

IR Intesity
(km/mol)
74.84000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.33100

Frequency
(cm-1)
1548.80900

IR Intesity
(km/mol)
16.13500

Eigenvectors

Diff mu X
(Debye)
0.61800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1604.95300

IR Intesity
(km/mol)
11.75800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.52800

Frequency
(cm-1)
1633.43700

IR Intesity
(km/mol)
84.86800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.41700

Frequency
(cm-1)
1655.05000

IR Intesity
(km/mol)
12.41000

Eigenvectors

Diff mu X
(Debye)
-0.54200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3205.35900

IR Intesity
(km/mol)
5.43900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.35900

Frequency
(cm-1)
3206.53600

IR Intesity
(km/mol)
7.29900

Eigenvectors

Diff mu X
(Debye)
-0.41600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3221.01200

IR Intesity
(km/mol)
13.86900

Eigenvectors

Diff mu X
(Debye)
0.57300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3224.57400

IR Intesity
(km/mol)
0.83700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.14100

Frequency
(cm-1)
3240.03400

IR Intesity
(km/mol)
1.77300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.20500

Frequency
(cm-1)
3256.68000

IR Intesity
(km/mol)
15.99400

Eigenvectors

Diff mu X
(Debye)
-0.61500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3263.41500

IR Intesity
(km/mol)
176.01100

Eigenvectors

Diff mu X
(Debye)
2.04100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3277.84700

IR Intesity
(km/mol)
21.64400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.71600
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Theoretical spectral database of polycyclic aromatic hydrocarbons