Anthracene (C14H10)

General Molecule Info

Charge: 2

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

Electronic States

Energy
(eV)
-538.15913

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)
0.07177 b
(cm-1)
0.01497 c
(cm-1)
0.01239

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)
83.99200

IR Intesity
(km/mol)
3.00800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.26700

Frequency
(cm-1)
120.04300

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)
209.55600

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)
242.96900

IR Intesity
(km/mol)
0.09400

Eigenvectors

Diff mu X
(Debye)
-0.04700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
269.80600

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)
383.04500

IR Intesity
(km/mol)
3.15000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.27300

Frequency
(cm-1)
392.13100

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)
401.21700

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)
437.61500

IR Intesity
(km/mol)
50.73400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.09600

Frequency
(cm-1)
440.55100

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)
458.17800

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)
507.12200

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)
533.06600

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)
621.86800

IR Intesity
(km/mol)
12.49700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.54400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
642.01300

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)
694.18300

IR Intesity
(km/mol)
0.89400

Eigenvectors

Diff mu X
(Debye)
0.14500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
722.40100

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)
765.61600

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)
771.28400

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)
794.55000

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)
802.10000

IR Intesity
(km/mol)
106.37800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.58700

Frequency
(cm-1)
839.26300

IR Intesity
(km/mol)
19.33900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.67700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
913.15000

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)
940.61100

IR Intesity
(km/mol)
0.16900

Eigenvectors

Diff mu X
(Debye)
0.06300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
950.90400

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)
954.81400

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)
994.32500

IR Intesity
(km/mol)
16.79700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.63000

Frequency
(cm-1)
1025.30600

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)
1041.72000

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)
1054.36700

IR Intesity
(km/mol)
8.38900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.44600

Frequency
(cm-1)
1062.53200

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)
1062.91500

IR Intesity
(km/mol)
64.71800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.23800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1085.17900

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)
1087.94700

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)
1100.92600

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)
1154.55900

IR Intesity
(km/mol)
28.34900

Eigenvectors

Diff mu X
(Debye)
-0.81900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1228.78400

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)
1243.82200

IR Intesity
(km/mol)
60.81900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.20000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1256.33500

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)
1275.12800

IR Intesity
(km/mol)
251.38700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
2.43900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1309.73800

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)
1323.66100

IR Intesity
(km/mol)
24.27500

Eigenvectors

Diff mu X
(Debye)
0.75800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1342.49500

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)
1363.48500

IR Intesity
(km/mol)
8.46400

Eigenvectors

Diff mu X
(Debye)
-0.44800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1392.58300

IR Intesity
(km/mol)
302.56300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
2.67600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1440.55600

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)
1466.64800

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)
1481.51000

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)
1502.28000

IR Intesity
(km/mol)
107.60600

Eigenvectors

Diff mu X
(Debye)
-1.59600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1507.66900

IR Intesity
(km/mol)
84.74600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.41600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1533.38400

IR Intesity
(km/mol)
310.64200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-2.71100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1544.60600

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)
1569.87700

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)
1609.36200

IR Intesity
(km/mol)
121.72300

Eigenvectors

Diff mu X
(Debye)
1.69700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1616.61100

IR Intesity
(km/mol)
194.94500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-2.14800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1621.07400

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)
3199.64000

IR Intesity
(km/mol)
6.77500

Eigenvectors

Diff mu X
(Debye)
0.40000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3200.90500

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)
3217.01800

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)
3217.18700

IR Intesity
(km/mol)
13.80700

Eigenvectors

Diff mu X
(Debye)
0.57200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3218.25500

IR Intesity
(km/mol)
0.00100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3218.56900

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)
3235.67300

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)
3235.77900

IR Intesity
(km/mol)
17.84500

Eigenvectors

Diff mu X
(Debye)
-0.65000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3246.44300

IR Intesity
(km/mol)
35.94400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.92200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3246.48100

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