Benzo[e]pyrene (C20H12)

General Molecule Info

Charge: 2

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/q+2

Electronic States

Energy
(eV)
-768.42040

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)
0.01688 b
(cm-1)
0.01288 c
(cm-1)
0.00730

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.55919

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
51.87600

IR Intesity
(km/mol)
0.01000

Eigenvectors

Diff mu X
(Debye)
-0.01500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
79.30500

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)
134.12100

IR Intesity
(km/mol)
0.69600

Eigenvectors

Diff mu X
(Debye)
0.12800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
148.62700

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)
207.56600

IR Intesity
(km/mol)
0.32400

Eigenvectors

Diff mu X
(Debye)
-0.08800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
261.59000

IR Intesity
(km/mol)
4.02800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.30900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
286.03200

IR Intesity
(km/mol)
0.79300

Eigenvectors

Diff mu X
(Debye)
-0.13700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
291.30700

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)
352.13800

IR Intesity
(km/mol)
8.43400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.44700

Frequency
(cm-1)
399.70800

IR Intesity
(km/mol)
0.81000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.13800

Frequency
(cm-1)
414.22300

IR Intesity
(km/mol)
0.00300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
421.79400

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)
441.46500

IR Intesity
(km/mol)
1.93500

Eigenvectors

Diff mu X
(Debye)
0.21400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
451.45100

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)
506.56700

IR Intesity
(km/mol)
4.41300

Eigenvectors

Diff mu X
(Debye)
-0.32300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
527.18400

IR Intesity
(km/mol)
0.11700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.05300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
535.16500

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)
570.88600

IR Intesity
(km/mol)
7.52000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.42200

Frequency
(cm-1)
575.77800

IR Intesity
(km/mol)
2.24800

Eigenvectors

Diff mu X
(Debye)
-0.23100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
580.16000

IR Intesity
(km/mol)
1.42200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.18300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
584.73300

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)
641.80400

IR Intesity
(km/mol)
3.70200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.29600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
649.35800

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)
673.12600

IR Intesity
(km/mol)
4.29200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.31900

Frequency
(cm-1)
701.23500

IR Intesity
(km/mol)
42.16700

Eigenvectors

Diff mu X
(Debye)
0.99900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
704.38500

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)
735.91000

IR Intesity
(km/mol)
7.44700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.42000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
743.16700

IR Intesity
(km/mol)
36.89000

Eigenvectors

Diff mu X
(Debye)
0.93400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
759.33200

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)
766.09800

IR Intesity
(km/mol)
42.79500

Eigenvectors

Diff mu X
(Debye)
-1.00600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
783.57000

IR Intesity
(km/mol)
0.25400

Eigenvectors

Diff mu X
(Debye)
0.07700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
797.36400

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)
804.56400

IR Intesity
(km/mol)
6.54800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.39400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
807.95100

IR Intesity
(km/mol)
0.00900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.01400

Frequency
(cm-1)
835.31200

IR Intesity
(km/mol)
54.41500

Eigenvectors

Diff mu X
(Debye)
1.13500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
839.79500

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)
860.36100

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)
919.17100

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)
922.79800

IR Intesity
(km/mol)
2.84800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.26000

Frequency
(cm-1)
940.87500

IR Intesity
(km/mol)
0.83200

Eigenvectors

Diff mu X
(Debye)
0.14000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
958.76600

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)
961.95300

IR Intesity
(km/mol)
0.37000

Eigenvectors

Diff mu X
(Debye)
-0.09400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
975.12600

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)
983.00600

IR Intesity
(km/mol)
4.08500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.31100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1020.92200

IR Intesity
(km/mol)
35.40700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.91500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1081.82700

IR Intesity
(km/mol)
66.65300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.25600

Frequency
(cm-1)
1106.40000

IR Intesity
(km/mol)
11.89400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.53100

Frequency
(cm-1)
1126.08900

IR Intesity
(km/mol)
11.79400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.52800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1130.01100

IR Intesity
(km/mol)
1.92500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.21300

Frequency
(cm-1)
1152.40000

IR Intesity
(km/mol)
0.45200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.10300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1193.01700

IR Intesity
(km/mol)
53.84200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.12900

Frequency
(cm-1)
1205.25700

IR Intesity
(km/mol)
0.01300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.01800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1217.89100

IR Intesity
(km/mol)
36.23000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.92600

Frequency
(cm-1)
1229.69700

IR Intesity
(km/mol)
81.20300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.38600

Frequency
(cm-1)
1240.71900

IR Intesity
(km/mol)
53.49100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.12500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1266.33700

IR Intesity
(km/mol)
1.53400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.19100

Frequency
(cm-1)
1266.58600

IR Intesity
(km/mol)
57.23900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.16400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1287.05300

IR Intesity
(km/mol)
1.35900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.17900

Frequency
(cm-1)
1312.80400

IR Intesity
(km/mol)
96.47500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.51100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1337.69000

IR Intesity
(km/mol)
330.80800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-2.79800

Frequency
(cm-1)
1349.65400

IR Intesity
(km/mol)
73.91000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.32300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1363.70600

IR Intesity
(km/mol)
150.94100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.89000

Frequency
(cm-1)
1384.53400

IR Intesity
(km/mol)
2.98900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.26600

Frequency
(cm-1)
1392.01500

IR Intesity
(km/mol)
3.38400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.28300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1421.44400

IR Intesity
(km/mol)
13.14100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.55800

Frequency
(cm-1)
1449.39400

IR Intesity
(km/mol)
1.84900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.20900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1455.84500

IR Intesity
(km/mol)
36.38200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.92800

Frequency
(cm-1)
1482.82000

IR Intesity
(km/mol)
9.61900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.47700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1483.62300

IR Intesity
(km/mol)
0.07200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.04100

Frequency
(cm-1)
1525.74900

IR Intesity
(km/mol)
22.54800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.73000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1538.09100

IR Intesity
(km/mol)
116.55800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.66100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1541.83400

IR Intesity
(km/mol)
0.89200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.14500

Frequency
(cm-1)
1555.75700

IR Intesity
(km/mol)
1.87900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.21100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1590.09700

IR Intesity
(km/mol)
47.26700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.05800

Frequency
(cm-1)
1594.13300

IR Intesity
(km/mol)
235.63500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-2.36100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1613.01800

IR Intesity
(km/mol)
37.11700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.93700

Frequency
(cm-1)
1632.86100

IR Intesity
(km/mol)
7.34300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.41700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1646.36700

IR Intesity
(km/mol)
9.69100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.47900

Frequency
(cm-1)
3122.30300

IR Intesity
(km/mol)
130.18800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.75500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3124.88500

IR Intesity
(km/mol)
13.83700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.57200

Frequency
(cm-1)
3129.12500

IR Intesity
(km/mol)
12.10600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.53500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3140.15500

IR Intesity
(km/mol)
79.03800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.36800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3152.82700

IR Intesity
(km/mol)
5.77000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.37000

Frequency
(cm-1)
3164.69600

IR Intesity
(km/mol)
26.41900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.79100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3170.78000

IR Intesity
(km/mol)
5.06900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.34600

Frequency
(cm-1)
3176.92700

IR Intesity
(km/mol)
6.37600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.38800

Frequency
(cm-1)
3187.83400

IR Intesity
(km/mol)
1.44400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.18500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3194.75000

IR Intesity
(km/mol)
66.76400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.25700

Frequency
(cm-1)
3217.70800

IR Intesity
(km/mol)
3.54300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.29000

Frequency
(cm-1)
3233.44800

IR Intesity
(km/mol)
23.29800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.74300

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