Benzo[e]pyrene (C20H12)

General Molecule Info

Charge: -1

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-1

Electronic States

Energy
(eV)
-767.76437

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)
0.01688 b
(cm-1)
0.01298 c
(cm-1)
0.00734

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.73345

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
60.89300

IR Intesity
(km/mol)
0.00100

Eigenvectors

Diff mu X
(Debye)
-0.00400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
71.08900

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)
125.01100

IR Intesity
(km/mol)
11.80100

Eigenvectors

Diff mu X
(Debye)
0.52800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
149.96700

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)
215.38200

IR Intesity
(km/mol)
4.09500

Eigenvectors

Diff mu X
(Debye)
0.31100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
250.22100

IR Intesity
(km/mol)
13.85400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.57300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
257.35800

IR Intesity
(km/mol)
0.68800

Eigenvectors

Diff mu X
(Debye)
-0.12800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
273.41600

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)
348.07800

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)
395.62500

IR Intesity
(km/mol)
0.01800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.00100

Diff mu Z
(Debye)
0.02000

Frequency
(cm-1)
396.03300

IR Intesity
(km/mol)
19.25400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.67500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
412.06600

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)
422.60900

IR Intesity
(km/mol)
3.11900

Eigenvectors

Diff mu X
(Debye)
-0.27200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
461.81100

IR Intesity
(km/mol)
4.34000

Eigenvectors

Diff mu X
(Debye)
-0.32000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
465.86300

IR Intesity
(km/mol)
3.96300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.30600

Frequency
(cm-1)
478.03900

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)
515.79000

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)
521.87400

IR Intesity
(km/mol)
0.32400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.08800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
566.28000

IR Intesity
(km/mol)
5.38800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.35700

Frequency
(cm-1)
578.12400

IR Intesity
(km/mol)
3.39100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.28300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
581.38000

IR Intesity
(km/mol)
10.10700

Eigenvectors

Diff mu X
(Debye)
0.48900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
632.11000

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)
632.14200

IR Intesity
(km/mol)
0.67200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.12600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
660.16400

IR Intesity
(km/mol)
25.43800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.77600

Frequency
(cm-1)
689.54600

IR Intesity
(km/mol)
29.21000

Eigenvectors

Diff mu X
(Debye)
-0.83100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
723.86400

IR Intesity
(km/mol)
52.12000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.11100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
772.45000

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)
777.52700

IR Intesity
(km/mol)
108.87900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.60500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
778.83100

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)
796.54700

IR Intesity
(km/mol)
107.17700

Eigenvectors

Diff mu X
(Debye)
1.59300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
804.52600

IR Intesity
(km/mol)
21.66000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.71600

Frequency
(cm-1)
837.14800

IR Intesity
(km/mol)
0.30900

Eigenvectors

Diff mu X
(Debye)
-0.08500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
858.08300

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)
896.95500

IR Intesity
(km/mol)
81.54100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.38900

Frequency
(cm-1)
900.18500

IR Intesity
(km/mol)
56.70300

Eigenvectors

Diff mu X
(Debye)
1.15800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
905.47600

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)
983.92600

IR Intesity
(km/mol)
47.63600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.06200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1004.48100

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

Frequency
(cm-1)
1006.30400

IR Intesity
(km/mol)
6.76600

Eigenvectors

Diff mu X
(Debye)
-0.40000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1025.38000

IR Intesity
(km/mol)
0.15100

Eigenvectors

Diff mu X
(Debye)
-0.06000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1026.71400

IR Intesity
(km/mol)
103.18400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.56300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1045.50600

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)
1055.30900

IR Intesity
(km/mol)
34.10500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.89800

Frequency
(cm-1)
1070.58300

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)
1070.61200

IR Intesity
(km/mol)
1.42600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.18400

Frequency
(cm-1)
1072.34300

IR Intesity
(km/mol)
1.21100

Eigenvectors

Diff mu X
(Debye)
0.16900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1074.49100

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)
1103.20700

IR Intesity
(km/mol)
81.63500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.39000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1135.14800

IR Intesity
(km/mol)
3.26200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.27800

Frequency
(cm-1)
1165.16300

IR Intesity
(km/mol)
12.12200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.53600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1187.72900

IR Intesity
(km/mol)
56.12800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.15300

Frequency
(cm-1)
1208.15900

IR Intesity
(km/mol)
142.73900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.83800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1225.97700

IR Intesity
(km/mol)
88.57300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.44800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1248.18000

IR Intesity
(km/mol)
22.19800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.72500

Frequency
(cm-1)
1268.08800

IR Intesity
(km/mol)
20.58100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.69800

Frequency
(cm-1)
1278.52500

IR Intesity
(km/mol)
102.17900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.55500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1281.26800

IR Intesity
(km/mol)
11.06400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.51200

Frequency
(cm-1)
1317.37200

IR Intesity
(km/mol)
83.66600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.40700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1321.51300

IR Intesity
(km/mol)
26.63800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.79400

Frequency
(cm-1)
1357.21400

IR Intesity
(km/mol)
167.58300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.99100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1382.77500

IR Intesity
(km/mol)
344.09800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
2.85400

Frequency
(cm-1)
1393.08800

IR Intesity
(km/mol)
10.41700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.49700

Frequency
(cm-1)
1406.52600

IR Intesity
(km/mol)
64.15500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.23200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1418.84000

IR Intesity
(km/mol)
189.19400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-2.11600

Frequency
(cm-1)
1458.82900

IR Intesity
(km/mol)
6.36900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.38800

Frequency
(cm-1)
1469.91400

IR Intesity
(km/mol)
61.95300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.21100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1495.58900

IR Intesity
(km/mol)
67.21900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.26100

Frequency
(cm-1)
1505.37700

IR Intesity
(km/mol)
0.49300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.10800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1509.18100

IR Intesity
(km/mol)
27.04000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.80000

Frequency
(cm-1)
1542.59900

IR Intesity
(km/mol)
40.40900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.97800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1548.37900

IR Intesity
(km/mol)
57.29400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.16400

Frequency
(cm-1)
1548.68500

IR Intesity
(km/mol)
8.08000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.43700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1569.83300

IR Intesity
(km/mol)
23.38400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.74400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1581.65500

IR Intesity
(km/mol)
110.41900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.61700

Frequency
(cm-1)
1595.93800

IR Intesity
(km/mol)
277.49100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-2.56300

Frequency
(cm-1)
1606.16700

IR Intesity
(km/mol)
52.63700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.11600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1638.78300

IR Intesity
(km/mol)
24.82100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.76600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1647.85300

IR Intesity
(km/mol)
51.63200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.10500

Frequency
(cm-1)
3217.30600

IR Intesity
(km/mol)
0.07300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.04100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3218.36000

IR Intesity
(km/mol)
3.68700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.29500

Frequency
(cm-1)
3220.09400

IR Intesity
(km/mol)
2.92500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.26300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3229.27100

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)
3230.83100

IR Intesity
(km/mol)
7.78200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.42900

Frequency
(cm-1)
3237.09900

IR Intesity
(km/mol)
5.60500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.36400

Frequency
(cm-1)
3241.69700

IR Intesity
(km/mol)
5.38500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.35700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3243.38700

IR Intesity
(km/mol)
0.01000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.01500

Frequency
(cm-1)
3250.22300

IR Intesity
(km/mol)
7.79200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.42900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3251.74900

IR Intesity
(km/mol)
0.03600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.02900

Frequency
(cm-1)
3266.98000

IR Intesity
(km/mol)
0.38700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.09600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3268.09800

IR Intesity
(km/mol)
0.06200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.03800
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Theoretical spectral database of polycyclic aromatic hydrocarbons