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)
-460.74533

Description
T0

Multiplicity
3

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)
0.05095 b
(cm-1)
0.03935 c
(cm-1)
0.02220

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.10117

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
167.69000

IR Intesity
(km/mol)
5.19200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.35100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
200.23900

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)
207.03700

IR Intesity
(km/mol)
22.82100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.73500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
332.36400

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)
409.85900

IR Intesity
(km/mol)
3.71600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.29700

Frequency
(cm-1)
428.75200

IR Intesity
(km/mol)
1.56400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.19200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
466.43500

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)
476.48500

IR Intesity
(km/mol)
0.95500

Eigenvectors

Diff mu X
(Debye)
0.15000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
492.06300

IR Intesity
(km/mol)
5.47000

Eigenvectors

Diff mu X
(Debye)
0.36000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
516.99100

IR Intesity
(km/mol)
0.14700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.05900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
561.00700

IR Intesity
(km/mol)
2.01700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.21800

Frequency
(cm-1)
628.70700

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)
666.00100

IR Intesity
(km/mol)
4.88900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.34000

Frequency
(cm-1)
708.32100

IR Intesity
(km/mol)
2.21200

Eigenvectors

Diff mu X
(Debye)
-0.22900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
747.73900

IR Intesity
(km/mol)
35.09900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.91100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
814.11800

IR Intesity
(km/mol)
16.01400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.61600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
815.64700

IR Intesity
(km/mol)
0.89400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.14500

Frequency
(cm-1)
824.73500

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)
886.06000

IR Intesity
(km/mol)
4.11900

Eigenvectors

Diff mu X
(Debye)
0.31200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
887.10400

IR Intesity
(km/mol)
116.84300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.66300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
965.45700

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)
998.07300

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)
1010.80700

IR Intesity
(km/mol)
1.01300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.15500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1013.17800

IR Intesity
(km/mol)
73.76900

Eigenvectors

Diff mu X
(Debye)
1.32100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1055.66200

IR Intesity
(km/mol)
191.46900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
2.12900

Frequency
(cm-1)
1066.99900

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)
1068.03700

IR Intesity
(km/mol)
0.89800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.14600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1081.71300

IR Intesity
(km/mol)
18.02400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.65300

Frequency
(cm-1)
1113.91400

IR Intesity
(km/mol)
38.54900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.95500

Frequency
(cm-1)
1135.85500

IR Intesity
(km/mol)
40.26100

Eigenvectors

Diff mu X
(Debye)
-0.97600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1217.90200

IR Intesity
(km/mol)
11.51500

Eigenvectors

Diff mu X
(Debye)
0.52200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1246.25800

IR Intesity
(km/mol)
5.29200

Eigenvectors

Diff mu X
(Debye)
0.35400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1263.74500

IR Intesity
(km/mol)
1.66600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.19900

Frequency
(cm-1)
1280.59300

IR Intesity
(km/mol)
102.86900

Eigenvectors

Diff mu X
(Debye)
1.56000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1299.90000

IR Intesity
(km/mol)
81.31000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.38700

Frequency
(cm-1)
1350.04700

IR Intesity
(km/mol)
4.10100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.31200

Frequency
(cm-1)
1379.08600

IR Intesity
(km/mol)
0.06800

Eigenvectors

Diff mu X
(Debye)
-0.04000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1429.24800

IR Intesity
(km/mol)
6.44400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.39100

Frequency
(cm-1)
1446.27700

IR Intesity
(km/mol)
164.37500

Eigenvectors

Diff mu X
(Debye)
1.97200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1453.23800

IR Intesity
(km/mol)
0.61200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.12000

Frequency
(cm-1)
1477.69300

IR Intesity
(km/mol)
150.72900

Eigenvectors

Diff mu X
(Debye)
1.88900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1499.26400

IR Intesity
(km/mol)
43.57600

Eigenvectors

Diff mu X
(Debye)
1.01600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1533.90100

IR Intesity
(km/mol)
176.15400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
2.04200

Frequency
(cm-1)
1541.98400

IR Intesity
(km/mol)
6.69600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.39800

Frequency
(cm-1)
1545.27600

IR Intesity
(km/mol)
49.50500

Eigenvectors

Diff mu X
(Debye)
1.08200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1637.12100

IR Intesity
(km/mol)
44.37300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.02500

Frequency
(cm-1)
3201.99800

IR Intesity
(km/mol)
3.67500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.29500

Frequency
(cm-1)
3211.46000

IR Intesity
(km/mol)
7.61100

Eigenvectors

Diff mu X
(Debye)
0.42400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3229.88900

IR Intesity
(km/mol)
2.31900

Eigenvectors

Diff mu X
(Debye)
0.23400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3236.09600

IR Intesity
(km/mol)
15.81200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.61200

Frequency
(cm-1)
3244.43000

IR Intesity
(km/mol)
94.12900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.49300

Frequency
(cm-1)
3248.58300

IR Intesity
(km/mol)
22.96000

Eigenvectors

Diff mu X
(Debye)
0.73700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3260.46100

IR Intesity
(km/mol)
379.74000

Eigenvectors

Diff mu X
(Debye)
-2.99800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3271.32700

IR Intesity
(km/mol)
180.18800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
2.06500
Back
Theoretical spectral database of polycyclic aromatic hydrocarbons