1-dehydro-anthracene 3 (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/h1-9H

Electronic States

Energy
(eV)
-538.14532

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)
0.07391 b
(cm-1)
0.01497 c
(cm-1)
0.01245

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.25365

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
93.22600

IR Intesity
(km/mol)
1.53100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.19000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
125.55700

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)
228.36600

IR Intesity
(km/mol)
8.02400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.43600

Frequency
(cm-1)
239.87500

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)
275.76300

IR Intesity
(km/mol)
0.29300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.08300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
394.89800

IR Intesity
(km/mol)
0.32500

Eigenvectors

Diff mu X
(Debye)
0.08800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
399.57200

IR Intesity
(km/mol)
0.01200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.01700

Frequency
(cm-1)
401.26400

IR Intesity
(km/mol)
1.71900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.20200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
484.70600

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)
517.36800

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)
520.12100

IR Intesity
(km/mol)
11.00500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.51000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
556.94500

IR Intesity
(km/mol)
0.00500

Eigenvectors

Diff mu X
(Debye)
0.01100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
603.11400

IR Intesity
(km/mol)
0.06600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.04000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
636.08700

IR Intesity
(km/mol)
8.70100

Eigenvectors

Diff mu X
(Debye)
0.45400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
662.83800

IR Intesity
(km/mol)
0.76800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.13500

Frequency
(cm-1)
678.95300

IR Intesity
(km/mol)
1.85100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.20900

Frequency
(cm-1)
765.02600

IR Intesity
(km/mol)
65.33300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.24300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
768.98500

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)
773.94500

IR Intesity
(km/mol)
0.86400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.14300

Frequency
(cm-1)
789.76800

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)
797.09100

IR Intesity
(km/mol)
24.04800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.75400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
855.35200

IR Intesity
(km/mol)
3.33400

Eigenvectors

Diff mu X
(Debye)
0.28100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
877.42800

IR Intesity
(km/mol)
17.66200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.64700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
892.09400

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)
928.75800

IR Intesity
(km/mol)
2.82400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.25900

Frequency
(cm-1)
929.24900

IR Intesity
(km/mol)
24.59400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.76300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
958.40700

IR Intesity
(km/mol)
0.07600

Eigenvectors

Diff mu X
(Debye)
-0.04300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
998.11200

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)
1000.99000

IR Intesity
(km/mol)
3.50100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.28800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1032.90800

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)
1033.73400

IR Intesity
(km/mol)
0.04100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.03100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1051.82500

IR Intesity
(km/mol)
0.70700

Eigenvectors

Diff mu X
(Debye)
0.12900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1057.75900

IR Intesity
(km/mol)
0.26100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.07900

Frequency
(cm-1)
1150.94100

IR Intesity
(km/mol)
0.06500

Eigenvectors

Diff mu X
(Debye)
0.03900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1208.87700

IR Intesity
(km/mol)
0.29800

Eigenvectors

Diff mu X
(Debye)
-0.08400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1211.09100

IR Intesity
(km/mol)
1.78100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.20500

Frequency
(cm-1)
1228.78300

IR Intesity
(km/mol)
0.43500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.10100

Frequency
(cm-1)
1237.36900

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)
1273.12700

IR Intesity
(km/mol)
0.39900

Eigenvectors

Diff mu X
(Debye)
0.09700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1294.07200

IR Intesity
(km/mol)
2.71100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.25300

Frequency
(cm-1)
1323.30400

IR Intesity
(km/mol)
0.13800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.05700

Frequency
(cm-1)
1372.02700

IR Intesity
(km/mol)
18.41000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.66000

Frequency
(cm-1)
1386.98300

IR Intesity
(km/mol)
6.55100

Eigenvectors

Diff mu X
(Debye)
-0.39400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1403.20000

IR Intesity
(km/mol)
2.70900

Eigenvectors

Diff mu X
(Debye)
0.25300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1408.49500

IR Intesity
(km/mol)
3.95800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.30600

Frequency
(cm-1)
1453.77700

IR Intesity
(km/mol)
0.13300

Eigenvectors

Diff mu X
(Debye)
0.05600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1496.25500

IR Intesity
(km/mol)
2.96100

Eigenvectors

Diff mu X
(Debye)
-0.26500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1515.06000

IR Intesity
(km/mol)
20.27600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.69300

Frequency
(cm-1)
1534.35300

IR Intesity
(km/mol)
0.20700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.07000

Frequency
(cm-1)
1577.85900

IR Intesity
(km/mol)
0.30900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.08500

Frequency
(cm-1)
1587.14000

IR Intesity
(km/mol)
0.67800

Eigenvectors

Diff mu X
(Debye)
0.12700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1640.50500

IR Intesity
(km/mol)
0.97100

Eigenvectors

Diff mu X
(Debye)
0.15200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1679.28600

IR Intesity
(km/mol)
1.47100

Eigenvectors

Diff mu X
(Debye)
-0.18700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1682.34000

IR Intesity
(km/mol)
5.49300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.36100

Frequency
(cm-1)
3165.00100

IR Intesity
(km/mol)
51.80400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.10700

Frequency
(cm-1)
3174.78300

IR Intesity
(km/mol)
8.13100

Eigenvectors

Diff mu X
(Debye)
0.43900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3184.28500

IR Intesity
(km/mol)
16.27300

Eigenvectors

Diff mu X
(Debye)
0.62100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3184.60200

IR Intesity
(km/mol)
60.60600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.19800

Frequency
(cm-1)
3192.00700

IR Intesity
(km/mol)
0.96100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.15100

Frequency
(cm-1)
3203.00100

IR Intesity
(km/mol)
1.94000

Eigenvectors

Diff mu X
(Debye)
-0.21400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3215.24000

IR Intesity
(km/mol)
4.35200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.32100

Frequency
(cm-1)
3216.79900

IR Intesity
(km/mol)
45.80100

Eigenvectors

Diff mu X
(Debye)
-1.04100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3222.31900

IR Intesity
(km/mol)
0.68900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.12800
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Theoretical spectral database of polycyclic aromatic hydrocarbons