Benzo[e]pyrene (C20H12)

General Molecule Info

Charge: 0

Inchi:1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H

Electronic States

Energy
(eV)
-768.42261

Description
S0

Multiplicity
1

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)
0.01712 b
(cm-1)
0.01286 c
(cm-1)
0.00734

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.03249

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
51.61500

IR Intesity
(km/mol)
0.00500

Eigenvectors

Diff mu X
(Debye)
-0.01000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
80.52900

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)
130.25900

IR Intesity
(km/mol)
2.64700

Eigenvectors

Diff mu X
(Debye)
0.25000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
165.53000

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)
228.89700

IR Intesity
(km/mol)
1.78800

Eigenvectors

Diff mu X
(Debye)
0.20600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
262.13700

IR Intesity
(km/mol)
0.29800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.08400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
287.86000

IR Intesity
(km/mol)
0.52000

Eigenvectors

Diff mu X
(Debye)
-0.11100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
299.68600

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)
350.68000

IR Intesity
(km/mol)
0.27800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.08100

Frequency
(cm-1)
396.50600

IR Intesity
(km/mol)
0.79600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.13700

Frequency
(cm-1)
422.17300

IR Intesity
(km/mol)
0.00200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.00700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
441.29900

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)
446.74200

IR Intesity
(km/mol)
0.72100

Eigenvectors

Diff mu X
(Debye)
0.13100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
469.84400

IR Intesity
(km/mol)
0.45200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.10300

Frequency
(cm-1)
511.60200

IR Intesity
(km/mol)
0.56300

Eigenvectors

Diff mu X
(Debye)
-0.11500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
529.59200

IR Intesity
(km/mol)
1.08400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.16000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
550.56700

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)
581.59600

IR Intesity
(km/mol)
4.78500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.33700

Frequency
(cm-1)
587.86300

IR Intesity
(km/mol)
0.38400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.09500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
591.59500

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)
594.11800

IR Intesity
(km/mol)
6.45600

Eigenvectors

Diff mu X
(Debye)
-0.39100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
648.42700

IR Intesity
(km/mol)
0.00800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.01300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
672.18500

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)
679.65100

IR Intesity
(km/mol)
3.36300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.28200

Frequency
(cm-1)
734.61800

IR Intesity
(km/mol)
6.67800

Eigenvectors

Diff mu X
(Debye)
-0.39800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
744.40500

IR Intesity
(km/mol)
0.03300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.02800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
769.48700

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)
783.53600

IR Intesity
(km/mol)
92.53300

Eigenvectors

Diff mu X
(Debye)
1.48000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
801.21500

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)
805.76800

IR Intesity
(km/mol)
8.39700

Eigenvectors

Diff mu X
(Debye)
-0.44600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
810.06800

IR Intesity
(km/mol)
1.75800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.20400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
813.84300

IR Intesity
(km/mol)
0.12600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.05500

Frequency
(cm-1)
858.84700

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)
868.39600

IR Intesity
(km/mol)
68.52700

Eigenvectors

Diff mu X
(Debye)
1.27300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
897.69900

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)
907.98800

IR Intesity
(km/mol)
0.21000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.07100

Frequency
(cm-1)
931.16200

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)
938.03000

IR Intesity
(km/mol)
6.50900

Eigenvectors

Diff mu X
(Debye)
0.39200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
980.02700

IR Intesity
(km/mol)
0.21600

Eigenvectors

Diff mu X
(Debye)
-0.07200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
988.05000

IR Intesity
(km/mol)
0.96200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.15100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1008.36800

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)
1015.91300

IR Intesity
(km/mol)
1.78800

Eigenvectors

Diff mu X
(Debye)
-0.20600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1023.21000

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)
1027.49100

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)
1042.25300

IR Intesity
(km/mol)
0.36800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.09300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1082.31300

IR Intesity
(km/mol)
3.37300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.28300

Frequency
(cm-1)
1116.50800

IR Intesity
(km/mol)
0.60000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.11900

Frequency
(cm-1)
1124.18200

IR Intesity
(km/mol)
0.78000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.13600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1134.44400

IR Intesity
(km/mol)
0.22600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.07300

Frequency
(cm-1)
1156.75200

IR Intesity
(km/mol)
2.99000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.26600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1211.06000

IR Intesity
(km/mol)
2.03100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.21900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1213.72300

IR Intesity
(km/mol)
2.04400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.22000

Frequency
(cm-1)
1235.41400

IR Intesity
(km/mol)
0.03200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.02800

Frequency
(cm-1)
1255.83000

IR Intesity
(km/mol)
4.03000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.30900

Frequency
(cm-1)
1259.54700

IR Intesity
(km/mol)
0.92200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.14800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1267.66600

IR Intesity
(km/mol)
0.03100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.02700

Frequency
(cm-1)
1302.72900

IR Intesity
(km/mol)
0.23700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.07500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1306.03000

IR Intesity
(km/mol)
0.59800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.11900

Frequency
(cm-1)
1331.30300

IR Intesity
(km/mol)
1.73300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.20200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1353.64000

IR Intesity
(km/mol)
0.15800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.06100

Frequency
(cm-1)
1371.55700

IR Intesity
(km/mol)
4.07500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.31100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1375.09200

IR Intesity
(km/mol)
4.48000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.32600

Frequency
(cm-1)
1381.66600

IR Intesity
(km/mol)
2.50700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.24400

Frequency
(cm-1)
1411.43900

IR Intesity
(km/mol)
0.43900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.10200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1455.52500

IR Intesity
(km/mol)
1.52400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.19000

Frequency
(cm-1)
1467.45100

IR Intesity
(km/mol)
14.83300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.59200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1494.20600

IR Intesity
(km/mol)
0.87900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.14400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1502.18000

IR Intesity
(km/mol)
9.00500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.46200

Frequency
(cm-1)
1529.44500

IR Intesity
(km/mol)
19.04400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.67100

Frequency
(cm-1)
1536.57000

IR Intesity
(km/mol)
0.02700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.02500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1564.53500

IR Intesity
(km/mol)
0.22300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.07300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1577.81100

IR Intesity
(km/mol)
4.02200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.30900

Frequency
(cm-1)
1624.24700

IR Intesity
(km/mol)
0.02300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.02300

Frequency
(cm-1)
1635.24500

IR Intesity
(km/mol)
2.31800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.23400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1649.96400

IR Intesity
(km/mol)
0.73700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.13200

Frequency
(cm-1)
1658.89800

IR Intesity
(km/mol)
13.02100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.55500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1667.96900

IR Intesity
(km/mol)
0.09700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.04800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1685.72000

IR Intesity
(km/mol)
1.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.15400

Frequency
(cm-1)
3176.73500

IR Intesity
(km/mol)
2.17000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.22700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3182.78400

IR Intesity
(km/mol)
4.29000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.31900

Frequency
(cm-1)
3183.13500

IR Intesity
(km/mol)
0.90200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.14600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3187.38200

IR Intesity
(km/mol)
1.71700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.20200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3198.65600

IR Intesity
(km/mol)
4.79100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.33700

Frequency
(cm-1)
3201.24300

IR Intesity
(km/mol)
92.36900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.47900

Frequency
(cm-1)
3201.78600

IR Intesity
(km/mol)
58.58500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.17700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3204.89700

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)
3218.95600

IR Intesity
(km/mol)
0.83300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.14000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3222.74500

IR Intesity
(km/mol)
4.63500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.33100

Frequency
(cm-1)
3237.38700

IR Intesity
(km/mol)
54.19200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.13200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3239.70100

IR Intesity
(km/mol)
22.73000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.73300
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Theoretical spectral database of polycyclic aromatic hydrocarbons