Acenaphthene (C12H10)

General Molecule Info

Charge: 1

Inchi:1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2/q+1

Electronic States

Energy
(eV)
-462.45186

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)
0.04727 b
(cm-1)
0.03942 c
(cm-1)
0.02167

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.01975

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
136.50900

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)
163.51100

IR Intesity
(km/mol)
2.73700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.25500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
207.32800

IR Intesity
(km/mol)
9.19000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.46600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
240.23500

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)
417.89500

IR Intesity
(km/mol)
3.54500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.29000

Frequency
(cm-1)
438.68900

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)
460.48400

IR Intesity
(km/mol)
1.71100

Eigenvectors

Diff mu X
(Debye)
-0.20100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
465.90100

IR Intesity
(km/mol)
0.60000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.11900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
503.98600

IR Intesity
(km/mol)
0.05500

Eigenvectors

Diff mu X
(Debye)
-0.03600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
541.57000

IR Intesity
(km/mol)
0.01400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.01800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
564.69800

IR Intesity
(km/mol)
0.37800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.09500

Frequency
(cm-1)
613.56700

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)
643.10500

IR Intesity
(km/mol)
0.32500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.08800

Frequency
(cm-1)
680.72700

IR Intesity
(km/mol)
7.15900

Eigenvectors

Diff mu X
(Debye)
-0.41200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
749.19100

IR Intesity
(km/mol)
16.32500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.62200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
800.59800

IR Intesity
(km/mol)
39.35300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.96500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
801.18800

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)
846.75200

IR Intesity
(km/mol)
2.97400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.26500

Frequency
(cm-1)
864.25800

IR Intesity
(km/mol)
1.71200

Eigenvectors

Diff mu X
(Debye)
-0.20100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
879.81100

IR Intesity
(km/mol)
48.85600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.07500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
944.87800

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)
953.53500

IR Intesity
(km/mol)
3.82700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.30100

Frequency
(cm-1)
983.96300

IR Intesity
(km/mol)
0.03100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.02700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1029.60600

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)
1042.82300

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.00100

Frequency
(cm-1)
1053.99500

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)
1056.28200

IR Intesity
(km/mol)
0.28500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.08200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1072.63100

IR Intesity
(km/mol)
39.85600

Eigenvectors

Diff mu X
(Debye)
0.97100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1100.11600

IR Intesity
(km/mol)
17.55000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.64400

Frequency
(cm-1)
1141.48500

IR Intesity
(km/mol)
8.00400

Eigenvectors

Diff mu X
(Debye)
-0.43500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1200.55700

IR Intesity
(km/mol)
1.34300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.17800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1221.87700

IR Intesity
(km/mol)
0.00300

Eigenvectors

Diff mu X
(Debye)
-0.00900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1229.15800

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)
1238.55000

IR Intesity
(km/mol)
140.24900

Eigenvectors

Diff mu X
(Debye)
1.82200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1248.49600

IR Intesity
(km/mol)
14.34800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.58300

Frequency
(cm-1)
1273.48800

IR Intesity
(km/mol)
1.36400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.18000

Frequency
(cm-1)
1283.77600

IR Intesity
(km/mol)
85.73300

Eigenvectors

Diff mu X
(Debye)
1.42400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1314.92100

IR Intesity
(km/mol)
9.39300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.47100

Frequency
(cm-1)
1357.54900

IR Intesity
(km/mol)
10.05500

Eigenvectors

Diff mu X
(Debye)
-0.48800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1426.82700

IR Intesity
(km/mol)
9.17000

Eigenvectors

Diff mu X
(Debye)
0.46600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1430.58300

IR Intesity
(km/mol)
1.85900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.21000

Frequency
(cm-1)
1464.78700

IR Intesity
(km/mol)
24.35000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.75900

Frequency
(cm-1)
1479.02700

IR Intesity
(km/mol)
33.42500

Eigenvectors

Diff mu X
(Debye)
0.88900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1506.28500

IR Intesity
(km/mol)
64.89400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.23900

Frequency
(cm-1)
1508.78800

IR Intesity
(km/mol)
0.37300

Eigenvectors

Diff mu X
(Debye)
0.09400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1518.07700

IR Intesity
(km/mol)
62.47200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.21600

Frequency
(cm-1)
1538.12200

IR Intesity
(km/mol)
6.25900

Eigenvectors

Diff mu X
(Debye)
0.38500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1569.54800

IR Intesity
(km/mol)
105.32200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.57900

Frequency
(cm-1)
1573.78100

IR Intesity
(km/mol)
7.55200

Eigenvectors

Diff mu X
(Debye)
-0.42300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1661.12400

IR Intesity
(km/mol)
4.82300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.33800

Frequency
(cm-1)
3047.10900

IR Intesity
(km/mol)
55.18400

Eigenvectors

Diff mu X
(Debye)
-1.14300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3053.35000

IR Intesity
(km/mol)
107.78300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.59700

Frequency
(cm-1)
3070.36100

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)
3079.09000

IR Intesity
(km/mol)
0.30500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.08500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3201.28900

IR Intesity
(km/mol)
11.92600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.53100

Frequency
(cm-1)
3207.52300

IR Intesity
(km/mol)
4.09100

Eigenvectors

Diff mu X
(Debye)
0.31100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3223.52000

IR Intesity
(km/mol)
10.99700

Eigenvectors

Diff mu X
(Debye)
0.51000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3232.31400

IR Intesity
(km/mol)
16.67400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.62800

Frequency
(cm-1)
3237.41600

IR Intesity
(km/mol)
7.06900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.40900

Frequency
(cm-1)
3251.03500

IR Intesity
(km/mol)
69.51100

Eigenvectors

Diff mu X
(Debye)
1.28300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000
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Theoretical spectral database of polycyclic aromatic hydrocarbons