Anthracene (C14H10)

General Molecule Info

Charge: 0

Inchi:1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

Electronic States

Energy
(eV)
-538.83499

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
D2h

Symmetry Elements
E C2(z) C2(y) C2(x) i sigmah(xy) sigmah(xz) sigmah(yz)

Rotational Constants
a
(cm-1)
0.07163 b
(cm-1)
0.01506 c
(cm-1)
0.01244

Dipole Moments

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

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
93.59800

IR Intesity
(km/mol)
1.02400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.15600

Frequency
(cm-1)
126.01100

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)
241.94600

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)
242.14600

IR Intesity
(km/mol)
1.29200

Eigenvectors

Diff mu X
(Debye)
0.17500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
278.48500

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)
395.64900

IR Intesity
(km/mol)
0.04900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.03400

Frequency
(cm-1)
407.25000

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)
407.71500

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)
490.57100

IR Intesity
(km/mol)
17.43600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.64200

Frequency
(cm-1)
496.12100

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)
520.47800

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)
553.37000

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)
609.93800

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)
639.41600

IR Intesity
(km/mol)
7.52400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.42200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
665.68600

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)
679.92800

IR Intesity
(km/mol)
0.61200

Eigenvectors

Diff mu X
(Debye)
0.12000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
760.77200

IR Intesity
(km/mol)
75.77900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.33900

Frequency
(cm-1)
775.34700

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)
777.03100

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)
791.97600

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)
800.32000

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)
830.67700

IR Intesity
(km/mol)
0.01100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.01600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
870.97200

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)
892.76700

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)
922.42100

IR Intesity
(km/mol)
64.70700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.23700

Frequency
(cm-1)
947.60700

IR Intesity
(km/mol)
1.67100

Eigenvectors

Diff mu X
(Debye)
-0.19900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
948.46600

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)
958.45600

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)
996.97700

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)
1002.96900

IR Intesity
(km/mol)
8.30700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.44300

Frequency
(cm-1)
1031.86300

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)
1033.31600

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)
1044.22800

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)
1049.22300

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)
1148.16600

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)
1206.44600

IR Intesity
(km/mol)
4.72300

Eigenvectors

Diff mu X
(Debye)
0.33400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1208.39300

IR Intesity
(km/mol)
3.35100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.28200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1220.10900

IR Intesity
(km/mol)
0.99900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.15400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1232.55400

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)
1254.34700

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)
1321.25900

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)
1330.11000

IR Intesity
(km/mol)
10.13700

Eigenvectors

Diff mu X
(Debye)
-0.49000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1338.14500

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)
1368.19300

IR Intesity
(km/mol)
1.98100

Eigenvectors

Diff mu X
(Debye)
0.21700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1401.41000

IR Intesity
(km/mol)
4.14200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.31300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1443.90700

IR Intesity
(km/mol)
0.07000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.04100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1445.99800

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)
1457.87500

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)
1518.79300

IR Intesity
(km/mol)
3.57600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.29100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1519.38700

IR Intesity
(km/mol)
2.04000

Eigenvectors

Diff mu X
(Debye)
0.22000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1546.63500

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)
1600.86500

IR Intesity
(km/mol)
4.91900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.34100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1608.65100

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)
1646.96300

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)
1687.85500

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)
1690.89600

IR Intesity
(km/mol)
7.84300

Eigenvectors

Diff mu X
(Debye)
-0.43100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3172.39200

IR Intesity
(km/mol)
10.79300

Eigenvectors

Diff mu X
(Debye)
-0.50500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3174.62700

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)
3177.11500

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)
3177.83400

IR Intesity
(km/mol)
18.89500

Eigenvectors

Diff mu X
(Debye)
-0.66900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3181.36700

IR Intesity
(km/mol)
0.00500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.01100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3182.91100

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)
3197.51800

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)
3197.82100

IR Intesity
(km/mol)
81.06600

Eigenvectors

Diff mu X
(Debye)
-1.38500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3213.07300

IR Intesity
(km/mol)
95.36000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.50200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3213.77200

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
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Theoretical spectral database of polycyclic aromatic hydrocarbons