1-dehydro anthracene 2 (C14H9)

General Molecule Info

Charge: 0

Inchi:1S/C14H9/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-7,9-10H

Electronic States

Energy
(eV)
-538.14563

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Rotational Constants
a
(cm-1)
0.07406 b
(cm-1)
0.01508 c
(cm-1)
0.01253

Dipole Moments

 mu_x
(Debye)
0.27998 mu_y
(Debye)
0.13249 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
94.40000

IR Intesity
(km/mol)
1.11400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.16200

Frequency
(cm-1)
131.28700

IR Intesity
(km/mol)
0.20800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.07000

Frequency
(cm-1)
234.13300

IR Intesity
(km/mol)
4.81300

Eigenvectors

Diff mu X
(Debye)
-0.33500

Diff mu Y
(Debye)
-0.04200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
240.72200

IR Intesity
(km/mol)
0.13900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.05700

Frequency
(cm-1)
276.99400

IR Intesity
(km/mol)
0.09500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.04800

Frequency
(cm-1)
399.85700

IR Intesity
(km/mol)
0.08500

Eigenvectors

Diff mu X
(Debye)
0.04200

Diff mu Y
(Debye)
-0.01600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
399.89100

IR Intesity
(km/mol)
0.67400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.12600

Frequency
(cm-1)
406.87500

IR Intesity
(km/mol)
0.39400

Eigenvectors

Diff mu X
(Debye)
0.06600

Diff mu Y
(Debye)
0.07000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
489.19200

IR Intesity
(km/mol)
9.61000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.47700

Frequency
(cm-1)
504.55200

IR Intesity
(km/mol)
1.85300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.20900

Frequency
(cm-1)
526.09400

IR Intesity
(km/mol)
0.09400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.04700

Frequency
(cm-1)
545.59700

IR Intesity
(km/mol)
0.34800

Eigenvectors

Diff mu X
(Debye)
-0.02200

Diff mu Y
(Debye)
0.08800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
595.41300

IR Intesity
(km/mol)
0.94100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.14900

Frequency
(cm-1)
637.22300

IR Intesity
(km/mol)
9.96700

Eigenvectors

Diff mu X
(Debye)
-0.20400

Diff mu Y
(Debye)
0.44100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
662.02800

IR Intesity
(km/mol)
1.79200

Eigenvectors

Diff mu X
(Debye)
-0.17800

Diff mu Y
(Debye)
-0.10300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
678.34500

IR Intesity
(km/mol)
1.49900

Eigenvectors

Diff mu X
(Debye)
-0.18800

Diff mu Y
(Debye)
0.00200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
747.11600

IR Intesity
(km/mol)
38.30600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.95200

Frequency
(cm-1)
776.45000

IR Intesity
(km/mol)
33.53000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.89100

Frequency
(cm-1)
777.15100

IR Intesity
(km/mol)
1.02200

Eigenvectors

Diff mu X
(Debye)
-0.14800

Diff mu Y
(Debye)
-0.04700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
791.45600

IR Intesity
(km/mol)
0.65900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.12500

Frequency
(cm-1)
802.57100

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)
845.61900

IR Intesity
(km/mol)
1.75500

Eigenvectors

Diff mu X
(Debye)
0.17900

Diff mu Y
(Debye)
-0.09700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
880.92900

IR Intesity
(km/mol)
1.14000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.16400

Frequency
(cm-1)
901.54700

IR Intesity
(km/mol)
11.59500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.52400

Frequency
(cm-1)
927.47800

IR Intesity
(km/mol)
46.45700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.04900

Frequency
(cm-1)
932.05500

IR Intesity
(km/mol)
0.21200

Eigenvectors

Diff mu X
(Debye)
0.05500

Diff mu Y
(Debye)
-0.04500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
945.55900

IR Intesity
(km/mol)
0.05400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.03600

Frequency
(cm-1)
950.10200

IR Intesity
(km/mol)
0.45700

Eigenvectors

Diff mu X
(Debye)
0.10200

Diff mu Y
(Debye)
-0.02200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1000.89200

IR Intesity
(km/mol)
2.72200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.25400

Frequency
(cm-1)
1009.49300

IR Intesity
(km/mol)
3.49600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.28800

Frequency
(cm-1)
1033.84500

IR Intesity
(km/mol)
0.00300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.00800

Frequency
(cm-1)
1051.44800

IR Intesity
(km/mol)
0.66500

Eigenvectors

Diff mu X
(Debye)
-0.11900

Diff mu Y
(Debye)
-0.04100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1061.71700

IR Intesity
(km/mol)
0.19100

Eigenvectors

Diff mu X
(Debye)
-0.06600

Diff mu Y
(Debye)
0.01200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1137.51300

IR Intesity
(km/mol)
1.15900

Eigenvectors

Diff mu X
(Debye)
-0.16500

Diff mu Y
(Debye)
0.01500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1206.02400

IR Intesity
(km/mol)
2.52000

Eigenvectors

Diff mu X
(Debye)
0.02300

Diff mu Y
(Debye)
0.24300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1209.64600

IR Intesity
(km/mol)
0.81600

Eigenvectors

Diff mu X
(Debye)
0.12000

Diff mu Y
(Debye)
-0.07100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1219.58200

IR Intesity
(km/mol)
0.18300

Eigenvectors

Diff mu X
(Debye)
0.05400

Diff mu Y
(Debye)
0.03800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1234.03900

IR Intesity
(km/mol)
0.10400

Eigenvectors

Diff mu X
(Debye)
0.04900

Diff mu Y
(Debye)
-0.00700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1282.27200

IR Intesity
(km/mol)
0.35200

Eigenvectors

Diff mu X
(Debye)
-0.08300

Diff mu Y
(Debye)
-0.03700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1317.89400

IR Intesity
(km/mol)
1.84200

Eigenvectors

Diff mu X
(Debye)
0.20700

Diff mu Y
(Debye)
-0.02400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1330.00900

IR Intesity
(km/mol)
1.15200

Eigenvectors

Diff mu X
(Debye)
0.16200

Diff mu Y
(Debye)
0.03200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1364.69500

IR Intesity
(km/mol)
23.10200

Eigenvectors

Diff mu X
(Debye)
0.73600

Diff mu Y
(Debye)
0.07400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1388.85500

IR Intesity
(km/mol)
5.41600

Eigenvectors

Diff mu X
(Debye)
0.06200

Diff mu Y
(Debye)
-0.35300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1414.44400

IR Intesity
(km/mol)
1.04500

Eigenvectors

Diff mu X
(Debye)
0.13000

Diff mu Y
(Debye)
0.08900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1430.55300

IR Intesity
(km/mol)
0.08600

Eigenvectors

Diff mu X
(Debye)
-0.04200

Diff mu Y
(Debye)
-0.01700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1443.61300

IR Intesity
(km/mol)
0.02800

Eigenvectors

Diff mu X
(Debye)
-0.02600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1477.57700

IR Intesity
(km/mol)
2.71600

Eigenvectors

Diff mu X
(Debye)
-0.14400

Diff mu Y
(Debye)
0.20800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1509.91300

IR Intesity
(km/mol)
10.60000

Eigenvectors

Diff mu X
(Debye)
0.49500

Diff mu Y
(Debye)
0.07700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1525.44500

IR Intesity
(km/mol)
1.13200

Eigenvectors

Diff mu X
(Debye)
0.15800

Diff mu Y
(Debye)
-0.04300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1564.46800

IR Intesity
(km/mol)
0.73800

Eigenvectors

Diff mu X
(Debye)
-0.01400

Diff mu Y
(Debye)
-0.13100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1599.39400

IR Intesity
(km/mol)
0.31400

Eigenvectors

Diff mu X
(Debye)
0.02700

Diff mu Y
(Debye)
0.08200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1641.05800

IR Intesity
(km/mol)
0.69400

Eigenvectors

Diff mu X
(Debye)
-0.09500

Diff mu Y
(Debye)
-0.08600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1678.99900

IR Intesity
(km/mol)
3.08300

Eigenvectors

Diff mu X
(Debye)
-0.15100

Diff mu Y
(Debye)
0.22400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1687.13600

IR Intesity
(km/mol)
2.86600

Eigenvectors

Diff mu X
(Debye)
-0.26000

Diff mu Y
(Debye)
0.01700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3160.12500

IR Intesity
(km/mol)
60.59200

Eigenvectors

Diff mu X
(Debye)
-1.19600

Diff mu Y
(Debye)
-0.05000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3174.76100

IR Intesity
(km/mol)
2.00100

Eigenvectors

Diff mu X
(Debye)
0.11500

Diff mu Y
(Debye)
0.18500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3178.34300

IR Intesity
(km/mol)
21.52000

Eigenvectors

Diff mu X
(Debye)
0.58500

Diff mu Y
(Debye)
0.40900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3182.56300

IR Intesity
(km/mol)
43.76400

Eigenvectors

Diff mu X
(Debye)
0.85900

Diff mu Y
(Debye)
-0.54500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3190.54600

IR Intesity
(km/mol)
7.00000

Eigenvectors

Diff mu X
(Debye)
0.35700

Diff mu Y
(Debye)
0.19500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3192.47700

IR Intesity
(km/mol)
0.74300

Eigenvectors

Diff mu X
(Debye)
0.03800

Diff mu Y
(Debye)
0.12700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3207.12400

IR Intesity
(km/mol)
1.00900

Eigenvectors

Diff mu X
(Debye)
0.03500

Diff mu Y
(Debye)
-0.15100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3214.88300

IR Intesity
(km/mol)
31.57800

Eigenvectors

Diff mu X
(Debye)
0.07500

Diff mu Y
(Debye)
0.86100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3219.93700

IR Intesity
(km/mol)
2.05400

Eigenvectors

Diff mu X
(Debye)
0.06100

Diff mu Y
(Debye)
-0.21200

Diff mu Z
(Debye)
0.00000
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Theoretical spectral database of polycyclic aromatic hydrocarbons