1-dehydro-anthracene 1 (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/h1-3,5-10H

Electronic States

Energy
(eV)
-538.14555

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)
0.07193 b
(cm-1)
0.01539 c
(cm-1)
0.01268

Dipole Moments

 mu_x
(Debye)
0.19464 mu_y
(Debye)
0.32252 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
98.60800

IR Intesity
(km/mol)
0.50600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.10900

Frequency
(cm-1)
129.66900

IR Intesity
(km/mol)
0.08400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.04500

Frequency
(cm-1)
234.10600

IR Intesity
(km/mol)
4.85100

Eigenvectors

Diff mu X
(Debye)
0.33900

Diff mu Y
(Debye)
-0.01500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
245.14700

IR Intesity
(km/mol)
0.17300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.06400

Frequency
(cm-1)
284.05200

IR Intesity
(km/mol)
0.34800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.09100

Frequency
(cm-1)
389.60400

IR Intesity
(km/mol)
0.75300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.13300

Frequency
(cm-1)
403.79700

IR Intesity
(km/mol)
0.01300

Eigenvectors

Diff mu X
(Debye)
0.01500

Diff mu Y
(Debye)
-0.00800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
409.78900

IR Intesity
(km/mol)
0.53200

Eigenvectors

Diff mu X
(Debye)
-0.00300

Diff mu Y
(Debye)
-0.11200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
478.96400

IR Intesity
(km/mol)
8.62600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.45200

Frequency
(cm-1)
492.99400

IR Intesity
(km/mol)
9.17900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.46600

Frequency
(cm-1)
523.34700

IR Intesity
(km/mol)
1.22700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.17000

Frequency
(cm-1)
551.37300

IR Intesity
(km/mol)
0.87800

Eigenvectors

Diff mu X
(Debye)
-0.00600

Diff mu Y
(Debye)
0.14400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
601.25800

IR Intesity
(km/mol)
1.49700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.18800

Frequency
(cm-1)
633.27200

IR Intesity
(km/mol)
8.72300

Eigenvectors

Diff mu X
(Debye)
-0.02000

Diff mu Y
(Debye)
0.45400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
664.40700

IR Intesity
(km/mol)
0.55300

Eigenvectors

Diff mu X
(Debye)
-0.00400

Diff mu Y
(Debye)
0.11400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
679.50300

IR Intesity
(km/mol)
3.34100

Eigenvectors

Diff mu X
(Debye)
-0.20500

Diff mu Y
(Debye)
0.19300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
749.69600

IR Intesity
(km/mol)
0.02600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.02500

Frequency
(cm-1)
772.32200

IR Intesity
(km/mol)
54.01300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.13100

Frequency
(cm-1)
776.45400

IR Intesity
(km/mol)
0.21400

Eigenvectors

Diff mu X
(Debye)
0.01400

Diff mu Y
(Debye)
-0.07000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
793.65000

IR Intesity
(km/mol)
0.14000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.05800

Frequency
(cm-1)
811.69800

IR Intesity
(km/mol)
4.59200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.33000

Frequency
(cm-1)
847.46300

IR Intesity
(km/mol)
0.81200

Eigenvectors

Diff mu X
(Debye)
-0.01700

Diff mu Y
(Debye)
0.13800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
863.37200

IR Intesity
(km/mol)
0.01800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.02000

Frequency
(cm-1)
887.58600

IR Intesity
(km/mol)
0.55600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.11500

Frequency
(cm-1)
919.68300

IR Intesity
(km/mol)
1.25800

Eigenvectors

Diff mu X
(Debye)
0.13500

Diff mu Y
(Debye)
0.10800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
929.03600

IR Intesity
(km/mol)
62.99200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.22100

Frequency
(cm-1)
946.99700

IR Intesity
(km/mol)
3.48700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.28700

Frequency
(cm-1)
949.21400

IR Intesity
(km/mol)
1.13400

Eigenvectors

Diff mu X
(Debye)
-0.14700

Diff mu Y
(Debye)
0.07200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
997.56400

IR Intesity
(km/mol)
0.11000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.05100

Frequency
(cm-1)
1002.20400

IR Intesity
(km/mol)
5.48800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.36000

Frequency
(cm-1)
1033.34700

IR Intesity
(km/mol)
0.00200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.00600

Frequency
(cm-1)
1056.06000

IR Intesity
(km/mol)
1.56700

Eigenvectors

Diff mu X
(Debye)
-0.07300

Diff mu Y
(Debye)
-0.17800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1065.62300

IR Intesity
(km/mol)
2.39800

Eigenvectors

Diff mu X
(Debye)
-0.04400

Diff mu Y
(Debye)
-0.23400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1153.91300

IR Intesity
(km/mol)
0.50000

Eigenvectors

Diff mu X
(Debye)
-0.04300

Diff mu Y
(Debye)
-0.10000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1201.35400

IR Intesity
(km/mol)
0.06300

Eigenvectors

Diff mu X
(Debye)
-0.01600

Diff mu Y
(Debye)
-0.03500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1207.08200

IR Intesity
(km/mol)
0.85700

Eigenvectors

Diff mu X
(Debye)
0.00400

Diff mu Y
(Debye)
0.14200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1224.67200

IR Intesity
(km/mol)
0.11300

Eigenvectors

Diff mu X
(Debye)
-0.01900

Diff mu Y
(Debye)
-0.04800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1247.67400

IR Intesity
(km/mol)
0.89400

Eigenvectors

Diff mu X
(Debye)
-0.06300

Diff mu Y
(Debye)
0.13100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1300.20900

IR Intesity
(km/mol)
1.69800

Eigenvectors

Diff mu X
(Debye)
0.20000

Diff mu Y
(Debye)
-0.01400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1315.00000

IR Intesity
(km/mol)
6.32900

Eigenvectors

Diff mu X
(Debye)
0.37500

Diff mu Y
(Debye)
-0.09700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1323.21700

IR Intesity
(km/mol)
0.35700

Eigenvectors

Diff mu X
(Debye)
-0.09000

Diff mu Y
(Debye)
0.01700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1348.16000

IR Intesity
(km/mol)
11.60400

Eigenvectors

Diff mu X
(Debye)
0.51800

Diff mu Y
(Debye)
-0.08100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1395.83100

IR Intesity
(km/mol)
6.19300

Eigenvectors

Diff mu X
(Debye)
-0.38200

Diff mu Y
(Debye)
0.01900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1399.59500

IR Intesity
(km/mol)
4.86400

Eigenvectors

Diff mu X
(Debye)
0.15300

Diff mu Y
(Debye)
0.30300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1437.39900

IR Intesity
(km/mol)
1.15900

Eigenvectors

Diff mu X
(Debye)
-0.00900

Diff mu Y
(Debye)
-0.16500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1445.71700

IR Intesity
(km/mol)
0.11700

Eigenvectors

Diff mu X
(Debye)
-0.04800

Diff mu Y
(Debye)
0.02200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1476.47200

IR Intesity
(km/mol)
3.53100

Eigenvectors

Diff mu X
(Debye)
-0.14400

Diff mu Y
(Debye)
-0.25100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1500.98500

IR Intesity
(km/mol)
15.77400

Eigenvectors

Diff mu X
(Debye)
-0.61100

Diff mu Y
(Debye)
0.00900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1527.99200

IR Intesity
(km/mol)
0.20500

Eigenvectors

Diff mu X
(Debye)
0.05900

Diff mu Y
(Debye)
-0.03700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1581.39700

IR Intesity
(km/mol)
3.21900

Eigenvectors

Diff mu X
(Debye)
0.18900

Diff mu Y
(Debye)
0.20100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1600.80800

IR Intesity
(km/mol)
0.16400

Eigenvectors

Diff mu X
(Debye)
0.04400

Diff mu Y
(Debye)
-0.04500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1628.54600

IR Intesity
(km/mol)
0.25500

Eigenvectors

Diff mu X
(Debye)
-0.05200

Diff mu Y
(Debye)
0.05800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1661.19600

IR Intesity
(km/mol)
5.80200

Eigenvectors

Diff mu X
(Debye)
-0.24200

Diff mu Y
(Debye)
-0.28100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1687.30300

IR Intesity
(km/mol)
3.00800

Eigenvectors

Diff mu X
(Debye)
0.21900

Diff mu Y
(Debye)
-0.15300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3158.23700

IR Intesity
(km/mol)
61.12900

Eigenvectors

Diff mu X
(Debye)
-1.20200

Diff mu Y
(Debye)
-0.02600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3172.82600

IR Intesity
(km/mol)
2.16500

Eigenvectors

Diff mu X
(Debye)
-0.17100

Diff mu Y
(Debye)
0.14900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3176.31200

IR Intesity
(km/mol)
27.17300

Eigenvectors

Diff mu X
(Debye)
-0.14900

Diff mu Y
(Debye)
0.78800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3178.43800

IR Intesity
(km/mol)
12.72500

Eigenvectors

Diff mu X
(Debye)
0.28200

Diff mu Y
(Debye)
0.47100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3186.72700

IR Intesity
(km/mol)
0.15100

Eigenvectors

Diff mu X
(Debye)
0.05800

Diff mu Y
(Debye)
-0.01500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3190.37300

IR Intesity
(km/mol)
25.03500

Eigenvectors

Diff mu X
(Debye)
0.76600

Diff mu Y
(Debye)
-0.07900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3205.05900

IR Intesity
(km/mol)
16.73800

Eigenvectors

Diff mu X
(Debye)
0.44700

Diff mu Y
(Debye)
-0.44300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3210.35100

IR Intesity
(km/mol)
4.85800

Eigenvectors

Diff mu X
(Debye)
0.32800

Diff mu Y
(Debye)
-0.08700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3217.75400

IR Intesity
(km/mol)
18.50800

Eigenvectors

Diff mu X
(Debye)
-0.11300

Diff mu Y
(Debye)
-0.65200

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