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)
-460.74502

Description
S1

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)
0.05226 b
(cm-1)
0.03846 c
(cm-1)
0.02216

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.65729

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
166.85700

IR Intesity
(km/mol)
18.41200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.66000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
179.59800

IR Intesity
(km/mol)
7.43700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.42000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
187.49300

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)
334.07100

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)
414.75800

IR Intesity
(km/mol)
1.62500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.19600

Frequency
(cm-1)
434.20900

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)
452.73800

IR Intesity
(km/mol)
6.15400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.38200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
471.43200

IR Intesity
(km/mol)
6.71500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.39900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
495.99900

IR Intesity
(km/mol)
3.07700

Eigenvectors

Diff mu X
(Debye)
0.27000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
503.94000

IR Intesity
(km/mol)
0.46600

Eigenvectors

Diff mu X
(Debye)
0.10500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
557.88000

IR Intesity
(km/mol)
6.15400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.38200

Frequency
(cm-1)
593.21100

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)
676.68200

IR Intesity
(km/mol)
1.34200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.17800

Frequency
(cm-1)
717.16600

IR Intesity
(km/mol)
8.71200

Eigenvectors

Diff mu X
(Debye)
0.45400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
749.03400

IR Intesity
(km/mol)
51.39200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.10300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
784.01000

IR Intesity
(km/mol)
0.37700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.09500

Frequency
(cm-1)
817.61900

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)
859.30200

IR Intesity
(km/mol)
8.16800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.44000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
859.88500

IR Intesity
(km/mol)
26.09200

Eigenvectors

Diff mu X
(Debye)
-0.78600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
920.87500

IR Intesity
(km/mol)
21.15900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.70800

Frequency
(cm-1)
925.67600

IR Intesity
(km/mol)
83.07500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.40200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
987.87200

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)
1028.85200

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)
1031.11100

IR Intesity
(km/mol)
0.62500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.12200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1051.97000

IR Intesity
(km/mol)
65.10300

Eigenvectors

Diff mu X
(Debye)
-1.24100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1077.68700

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)
1081.05000

IR Intesity
(km/mol)
0.82700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.14000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1094.34500

IR Intesity
(km/mol)
3.24100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.27700

Frequency
(cm-1)
1112.72100

IR Intesity
(km/mol)
27.26600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.80300

Frequency
(cm-1)
1138.64700

IR Intesity
(km/mol)
65.60800

Eigenvectors

Diff mu X
(Debye)
-1.24600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1215.33000

IR Intesity
(km/mol)
5.66500

Eigenvectors

Diff mu X
(Debye)
0.36600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1238.45700

IR Intesity
(km/mol)
63.50500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.22600

Frequency
(cm-1)
1249.25200

IR Intesity
(km/mol)
3.57000

Eigenvectors

Diff mu X
(Debye)
0.29100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1268.32000

IR Intesity
(km/mol)
8.92200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.46000

Frequency
(cm-1)
1275.70800

IR Intesity
(km/mol)
73.46300

Eigenvectors

Diff mu X
(Debye)
1.31900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1353.37800

IR Intesity
(km/mol)
34.21200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.90000

Frequency
(cm-1)
1375.16800

IR Intesity
(km/mol)
7.25600

Eigenvectors

Diff mu X
(Debye)
-0.41400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1424.30600

IR Intesity
(km/mol)
1.66900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.19900

Frequency
(cm-1)
1452.34000

IR Intesity
(km/mol)
2.85500

Eigenvectors

Diff mu X
(Debye)
0.26000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1473.29500

IR Intesity
(km/mol)
85.60000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.42300

Frequency
(cm-1)
1485.29900

IR Intesity
(km/mol)
2.23500

Eigenvectors

Diff mu X
(Debye)
0.23000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1516.14200

IR Intesity
(km/mol)
56.59800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.15700

Frequency
(cm-1)
1536.17700

IR Intesity
(km/mol)
18.72800

Eigenvectors

Diff mu X
(Debye)
0.66600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1588.25800

IR Intesity
(km/mol)
7.08000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.40900

Frequency
(cm-1)
1626.21900

IR Intesity
(km/mol)
23.60300

Eigenvectors

Diff mu X
(Debye)
-0.74700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1694.54300

IR Intesity
(km/mol)
274.41700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
2.54800

Frequency
(cm-1)
3214.25800

IR Intesity
(km/mol)
0.01200

Eigenvectors

Diff mu X
(Debye)
0.01700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3214.92400

IR Intesity
(km/mol)
20.06400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.68900

Frequency
(cm-1)
3229.36000

IR Intesity
(km/mol)
16.78400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.63000

Frequency
(cm-1)
3229.39500

IR Intesity
(km/mol)
10.47700

Eigenvectors

Diff mu X
(Debye)
0.49800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3243.84600

IR Intesity
(km/mol)
50.34500

Eigenvectors

Diff mu X
(Debye)
1.09200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3243.87400

IR Intesity
(km/mol)
4.78100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.33600

Frequency
(cm-1)
3246.86200

IR Intesity
(km/mol)
5.15100

Eigenvectors

Diff mu X
(Debye)
-0.34900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3253.78500

IR Intesity
(km/mol)
61.28300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.20400
Back
Theoretical spectral database of polycyclic aromatic hydrocarbons