Acenaphthene (C12H10)

General Molecule Info

Charge: 2

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

Electronic States

Energy
(eV)
-462.67905

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)
0.04694 b
(cm-1)
0.03882 c
(cm-1)
0.02141

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.82674

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
71.71600

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)
172.56000

IR Intesity
(km/mol)
2.47300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.24200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
198.82800

IR Intesity
(km/mol)
2.38800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.23800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
217.29500

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)
336.09700

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)
422.86700

IR Intesity
(km/mol)
8.23500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.44100

Frequency
(cm-1)
441.39300

IR Intesity
(km/mol)
6.90200

Eigenvectors

Diff mu X
(Debye)
-0.40400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
520.83000

IR Intesity
(km/mol)
0.56200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.11500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
523.77800

IR Intesity
(km/mol)
0.36100

Eigenvectors

Diff mu X
(Debye)
-0.09200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
543.73200

IR Intesity
(km/mol)
1.31400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.17600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
553.10300

IR Intesity
(km/mol)
8.01100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.43500

Frequency
(cm-1)
599.74300

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)
642.51600

IR Intesity
(km/mol)
4.94600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.34200

Frequency
(cm-1)
663.65700

IR Intesity
(km/mol)
10.42400

Eigenvectors

Diff mu X
(Debye)
-0.49700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
690.75900

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)
722.12300

IR Intesity
(km/mol)
88.98100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.45100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
756.49300

IR Intesity
(km/mol)
0.15200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.06000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
758.59600

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)
806.30200

IR Intesity
(km/mol)
8.22900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.44100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
832.07000

IR Intesity
(km/mol)
3.02700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.26800

Frequency
(cm-1)
834.08900

IR Intesity
(km/mol)
0.10000

Eigenvectors

Diff mu X
(Debye)
0.04900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
851.28900

IR Intesity
(km/mol)
2.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.21800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
880.63200

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)
891.90100

IR Intesity
(km/mol)
1.01900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.15500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
922.79600

IR Intesity
(km/mol)
1.97200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.21600

Frequency
(cm-1)
1008.93100

IR Intesity
(km/mol)
0.04200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.03100

Frequency
(cm-1)
1051.88700

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)
1058.55100

IR Intesity
(km/mol)
61.22300

Eigenvectors

Diff mu X
(Debye)
1.20400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1079.47100

IR Intesity
(km/mol)
15.32500

Eigenvectors

Diff mu X
(Debye)
0.60200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1097.62200

IR Intesity
(km/mol)
5.59600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.36400

Frequency
(cm-1)
1168.98900

IR Intesity
(km/mol)
0.27300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.08000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1192.48000

IR Intesity
(km/mol)
0.22300

Eigenvectors

Diff mu X
(Debye)
-0.07300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1212.47000

IR Intesity
(km/mol)
3.14100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.27300

Frequency
(cm-1)
1230.27600

IR Intesity
(km/mol)
22.42600

Eigenvectors

Diff mu X
(Debye)
0.72900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1238.66100

IR Intesity
(km/mol)
111.49100

Eigenvectors

Diff mu X
(Debye)
-1.62400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1255.32600

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)
1261.55700

IR Intesity
(km/mol)
2.53500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.24500

Frequency
(cm-1)
1283.86100

IR Intesity
(km/mol)
3.99600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.30800

Frequency
(cm-1)
1306.56600

IR Intesity
(km/mol)
127.29900

Eigenvectors

Diff mu X
(Debye)
1.73600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1400.31600

IR Intesity
(km/mol)
23.36600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.74400

Frequency
(cm-1)
1408.52600

IR Intesity
(km/mol)
9.57100

Eigenvectors

Diff mu X
(Debye)
-0.47600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1426.26100

IR Intesity
(km/mol)
6.42600

Eigenvectors

Diff mu X
(Debye)
0.39000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1445.77500

IR Intesity
(km/mol)
0.39900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.09700

Frequency
(cm-1)
1478.48500

IR Intesity
(km/mol)
8.49000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.44800

Frequency
(cm-1)
1481.66500

IR Intesity
(km/mol)
10.84600

Eigenvectors

Diff mu X
(Debye)
-0.50700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1526.61700

IR Intesity
(km/mol)
57.07700

Eigenvectors

Diff mu X
(Debye)
1.16200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1547.05700

IR Intesity
(km/mol)
35.01100

Eigenvectors

Diff mu X
(Debye)
-0.91000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1552.43400

IR Intesity
(km/mol)
9.90300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.48400

Frequency
(cm-1)
1556.41300

IR Intesity
(km/mol)
15.20300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.60000

Frequency
(cm-1)
1630.00700

IR Intesity
(km/mol)
5.87000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.37300

Frequency
(cm-1)
2934.72400

IR Intesity
(km/mol)
94.31700

Eigenvectors

Diff mu X
(Debye)
-1.49400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
2934.82800

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)
2966.10800

IR Intesity
(km/mol)
176.05600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-2.04100

Frequency
(cm-1)
2972.84700

IR Intesity
(km/mol)
184.02100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-2.08700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3097.29600

IR Intesity
(km/mol)
8.74900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.45500

Frequency
(cm-1)
3097.96000

IR Intesity
(km/mol)
1.86100

Eigenvectors

Diff mu X
(Debye)
-0.21000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3123.19200

IR Intesity
(km/mol)
18.95300

Eigenvectors

Diff mu X
(Debye)
-0.67000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3129.90300

IR Intesity
(km/mol)
71.34600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.29900

Frequency
(cm-1)
3148.42900

IR Intesity
(km/mol)
98.60100

Eigenvectors

Diff mu X
(Debye)
-1.52800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3151.56000

IR Intesity
(km/mol)
97.01800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.51500
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Theoretical spectral database of polycyclic aromatic hydrocarbons