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)
-461.99787

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)
0.04750 b
(cm-1)
0.03894 c
(cm-1)
0.02157

Dipole Moments

 mu_x
(Debye)
0.00002 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.19779

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
149.53900

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)
158.63800

IR Intesity
(km/mol)
4.22200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.31600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
183.24400

IR Intesity
(km/mol)
14.72800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.59000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
230.28700

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)
406.28300

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)
419.19100

IR Intesity
(km/mol)
0.13200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.05600

Frequency
(cm-1)
423.29900

IR Intesity
(km/mol)
5.64600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.36600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
446.68300

IR Intesity
(km/mol)
3.29200

Eigenvectors

Diff mu X
(Debye)
0.27900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
476.74000

IR Intesity
(km/mol)
4.99500

Eigenvectors

Diff mu X
(Debye)
-0.34400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
492.36200

IR Intesity
(km/mol)
3.19400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.27500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
555.09600

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)
556.82500

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)
644.96800

IR Intesity
(km/mol)
4.27800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.31800

Frequency
(cm-1)
671.68800

IR Intesity
(km/mol)
7.94400

Eigenvectors

Diff mu X
(Debye)
0.43400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
695.51000

IR Intesity
(km/mol)
19.11800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.67300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
765.49800

IR Intesity
(km/mol)
33.97600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.89700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
813.55300

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)
833.03900

IR Intesity
(km/mol)
0.03200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.02700

Frequency
(cm-1)
860.94100

IR Intesity
(km/mol)
0.00200

Eigenvectors

Diff mu X
(Debye)
-0.00700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
878.14500

IR Intesity
(km/mol)
74.34300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.32600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
948.50500

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)
964.60800

IR Intesity
(km/mol)
21.20900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.70800

Frequency
(cm-1)
1002.79200

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)
1022.86600

IR Intesity
(km/mol)
10.22500

Eigenvectors

Diff mu X
(Debye)
-0.49200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1032.91400

IR Intesity
(km/mol)
0.14100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.05800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1041.21300

IR Intesity
(km/mol)
7.54900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.42300

Frequency
(cm-1)
1079.69900

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)
1083.09500

IR Intesity
(km/mol)
0.10100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.04900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1086.45300

IR Intesity
(km/mol)
45.27900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.03500

Frequency
(cm-1)
1119.83100

IR Intesity
(km/mol)
38.24700

Eigenvectors

Diff mu X
(Debye)
-0.95100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1144.06300

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)
1176.86500

IR Intesity
(km/mol)
2.40000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.23800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1177.22100

IR Intesity
(km/mol)
163.64500

Eigenvectors

Diff mu X
(Debye)
1.96800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1238.42700

IR Intesity
(km/mol)
24.10600

Eigenvectors

Diff mu X
(Debye)
-0.75500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1247.58300

IR Intesity
(km/mol)
2.28400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.23300

Frequency
(cm-1)
1260.55300

IR Intesity
(km/mol)
30.60500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.85100

Frequency
(cm-1)
1287.89300

IR Intesity
(km/mol)
123.98900

Eigenvectors

Diff mu X
(Debye)
1.71300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1331.67900

IR Intesity
(km/mol)
76.90800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.34900

Frequency
(cm-1)
1353.85700

IR Intesity
(km/mol)
33.17800

Eigenvectors

Diff mu X
(Debye)
-0.88600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1405.39900

IR Intesity
(km/mol)
12.52400

Eigenvectors

Diff mu X
(Debye)
0.54400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1417.60900

IR Intesity
(km/mol)
269.71600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
2.52600

Frequency
(cm-1)
1436.39500

IR Intesity
(km/mol)
11.37600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.51900

Frequency
(cm-1)
1447.79000

IR Intesity
(km/mol)
43.25400

Eigenvectors

Diff mu X
(Debye)
-1.01200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1466.15000

IR Intesity
(km/mol)
35.95100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.92200

Frequency
(cm-1)
1485.48200

IR Intesity
(km/mol)
33.10800

Eigenvectors

Diff mu X
(Debye)
0.88500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00100

Frequency
(cm-1)
1488.49900

IR Intesity
(km/mol)
213.53300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
2.24800

Frequency
(cm-1)
1501.25000

IR Intesity
(km/mol)
158.60800

Eigenvectors

Diff mu X
(Debye)
-1.93700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1539.61500

IR Intesity
(km/mol)
4.65500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.33200

Frequency
(cm-1)
1599.22100

IR Intesity
(km/mol)
46.19800

Eigenvectors

Diff mu X
(Debye)
-1.04600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1672.43800

IR Intesity
(km/mol)
1.40400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.18200

Frequency
(cm-1)
2990.91400

IR Intesity
(km/mol)
57.18500

Eigenvectors

Diff mu X
(Debye)
1.16300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
2991.87400

IR Intesity
(km/mol)
337.30900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
2.82500

Frequency
(cm-1)
3007.87900

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)
3009.51200

IR Intesity
(km/mol)
52.50900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.11500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3212.63900

IR Intesity
(km/mol)
0.06000

Eigenvectors

Diff mu X
(Debye)
-0.03800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3213.21400

IR Intesity
(km/mol)
19.95500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.68700

Frequency
(cm-1)
3228.74800

IR Intesity
(km/mol)
1.51300

Eigenvectors

Diff mu X
(Debye)
0.18800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.02300

Frequency
(cm-1)
3228.76000

IR Intesity
(km/mol)
20.97200

Eigenvectors

Diff mu X
(Debye)
0.00600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.70400

Frequency
(cm-1)
3240.76800

IR Intesity
(km/mol)
46.97800

Eigenvectors

Diff mu X
(Debye)
1.05400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.00200

Frequency
(cm-1)
3240.82500

IR Intesity
(km/mol)
3.18000

Eigenvectors

Diff mu X
(Debye)
0.00600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.27400
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Theoretical spectral database of polycyclic aromatic hydrocarbons