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)
-462.71585

Description
S0

Multiplicity
1

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)
0.04692 b
(cm-1)
0.03973 c
(cm-1)
0.02169

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.33048

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
102.68400

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)
169.43000

IR Intesity
(km/mol)
1.25500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.17200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
223.31900

IR Intesity
(km/mol)
6.98600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.40700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
246.29500

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)
433.33100

IR Intesity
(km/mol)
1.22400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.17000

Frequency
(cm-1)
457.05500

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)
462.46600

IR Intesity
(km/mol)
0.61200

Eigenvectors

Diff mu X
(Debye)
0.12000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
488.00200

IR Intesity
(km/mol)
0.13100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.05600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
527.16200

IR Intesity
(km/mol)
0.04100

Eigenvectors

Diff mu X
(Debye)
0.03100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
568.04800

IR Intesity
(km/mol)
0.90400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.14600

Frequency
(cm-1)
578.72600

IR Intesity
(km/mol)
0.19900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.06900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
649.56300

IR Intesity
(km/mol)
0.00200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.00700

Frequency
(cm-1)
650.55600

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)
687.53400

IR Intesity
(km/mol)
2.91900

Eigenvectors

Diff mu X
(Debye)
-0.26300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
783.99600

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)
787.91200

IR Intesity
(km/mol)
11.20900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.51500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
823.52700

IR Intesity
(km/mol)
60.19200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.19400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
837.74100

IR Intesity
(km/mol)
0.52000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.11100

Frequency
(cm-1)
861.52900

IR Intesity
(km/mol)
0.92400

Eigenvectors

Diff mu X
(Debye)
0.14800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
881.28100

IR Intesity
(km/mol)
23.14000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.74000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
919.42700

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)
944.68500

IR Intesity
(km/mol)
0.05900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.03700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
946.90100

IR Intesity
(km/mol)
0.66100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.12500

Frequency
(cm-1)
1009.92900

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)
1020.21900

IR Intesity
(km/mol)
1.87800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.21100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1026.26300

IR Intesity
(km/mol)
0.34700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.09100

Frequency
(cm-1)
1058.98300

IR Intesity
(km/mol)
2.21300

Eigenvectors

Diff mu X
(Debye)
0.22900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1062.04200

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)
1085.72300

IR Intesity
(km/mol)
0.08300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.04400

Frequency
(cm-1)
1133.75700

IR Intesity
(km/mol)
0.84900

Eigenvectors

Diff mu X
(Debye)
-0.14200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1203.22200

IR Intesity
(km/mol)
0.62900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.12200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1220.71700

IR Intesity
(km/mol)
0.08500

Eigenvectors

Diff mu X
(Debye)
0.04500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1232.89800

IR Intesity
(km/mol)
1.21100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.16900

Frequency
(cm-1)
1268.74700

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)
1268.79300

IR Intesity
(km/mol)
1.37800

Eigenvectors

Diff mu X
(Debye)
0.18100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1278.35800

IR Intesity
(km/mol)
0.02300

Eigenvectors

Diff mu X
(Debye)
-0.02300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1280.08400

IR Intesity
(km/mol)
0.18000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.06500

Frequency
(cm-1)
1304.16200

IR Intesity
(km/mol)
2.19700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.22800

Frequency
(cm-1)
1340.92300

IR Intesity
(km/mol)
2.01900

Eigenvectors

Diff mu X
(Debye)
0.21900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1412.79700

IR Intesity
(km/mol)
1.20400

Eigenvectors

Diff mu X
(Debye)
0.16900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1422.16100

IR Intesity
(km/mol)
13.05500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.55600

Frequency
(cm-1)
1482.33900

IR Intesity
(km/mol)
2.62300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.24900

Frequency
(cm-1)
1496.18200

IR Intesity
(km/mol)
0.51400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.11000

Frequency
(cm-1)
1516.71400

IR Intesity
(km/mol)
1.02300

Eigenvectors

Diff mu X
(Debye)
0.15600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1536.08800

IR Intesity
(km/mol)
0.41200

Eigenvectors

Diff mu X
(Debye)
0.09900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1543.72700

IR Intesity
(km/mol)
1.95700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.21500

Frequency
(cm-1)
1554.88100

IR Intesity
(km/mol)
4.61700

Eigenvectors

Diff mu X
(Debye)
-0.33100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1652.38600

IR Intesity
(km/mol)
6.40700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.38900

Frequency
(cm-1)
1661.11700

IR Intesity
(km/mol)
16.12300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.61800

Frequency
(cm-1)
1677.58900

IR Intesity
(km/mol)
8.22500

Eigenvectors

Diff mu X
(Debye)
0.44100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3041.07100

IR Intesity
(km/mol)
19.68800

Eigenvectors

Diff mu X
(Debye)
-0.68300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3052.84800

IR Intesity
(km/mol)
48.25100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.06900

Frequency
(cm-1)
3068.37700

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)
3089.57500

IR Intesity
(km/mol)
39.87600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.97100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3176.15600

IR Intesity
(km/mol)
0.78200

Eigenvectors

Diff mu X
(Debye)
0.13600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3176.57500

IR Intesity
(km/mol)
0.96000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.15100

Frequency
(cm-1)
3188.36000

IR Intesity
(km/mol)
5.57700

Eigenvectors

Diff mu X
(Debye)
-0.36300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3189.25500

IR Intesity
(km/mol)
44.57300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.02700

Frequency
(cm-1)
3203.94800

IR Intesity
(km/mol)
72.26200

Eigenvectors

Diff mu X
(Debye)
-1.30800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3205.43500

IR Intesity
(km/mol)
16.38900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.62300
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Theoretical spectral database of polycyclic aromatic hydrocarbons