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)
-768.17180

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)
0.01701 b
(cm-1)
0.01294 c
(cm-1)
0.00735

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.49136

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
60.03300

IR Intesity
(km/mol)
0.00300

Eigenvectors

Diff mu X
(Debye)
0.00900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
80.98100

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)
128.42600

IR Intesity
(km/mol)
6.30800

Eigenvectors

Diff mu X
(Debye)
-0.38600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
160.55100

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)
223.89800

IR Intesity
(km/mol)
2.89400

Eigenvectors

Diff mu X
(Debye)
0.26200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
250.54500

IR Intesity
(km/mol)
7.31300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.41600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
272.97100

IR Intesity
(km/mol)
0.53800

Eigenvectors

Diff mu X
(Debye)
-0.11300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
290.74800

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)
337.81800

IR Intesity
(km/mol)
15.87600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.61300

Frequency
(cm-1)
390.04300

IR Intesity
(km/mol)
0.56100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.11500

Frequency
(cm-1)
403.61500

IR Intesity
(km/mol)
0.08700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.04500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
428.62800

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)
440.39900

IR Intesity
(km/mol)
0.00100

Eigenvectors

Diff mu X
(Debye)
0.00500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
441.87600

IR Intesity
(km/mol)
0.65800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.12500

Frequency
(cm-1)
489.97200

IR Intesity
(km/mol)
0.99800

Eigenvectors

Diff mu X
(Debye)
0.15400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
521.28500

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)
523.94700

IR Intesity
(km/mol)
0.07800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.04300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
558.51500

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)
573.93800

IR Intesity
(km/mol)
1.08800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.16000

Frequency
(cm-1)
584.87700

IR Intesity
(km/mol)
0.29300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.08300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
591.66400

IR Intesity
(km/mol)
9.00800

Eigenvectors

Diff mu X
(Debye)
-0.46200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
641.59300

IR Intesity
(km/mol)
1.77900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.20500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
655.29700

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)
674.17500

IR Intesity
(km/mol)
19.67800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.68200

Frequency
(cm-1)
709.45200

IR Intesity
(km/mol)
20.70200

Eigenvectors

Diff mu X
(Debye)
-0.70000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
743.76800

IR Intesity
(km/mol)
31.57600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.86400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
774.11600

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)
782.33600

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)
791.57100

IR Intesity
(km/mol)
97.54900

Eigenvectors

Diff mu X
(Debye)
1.51900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
809.89000

IR Intesity
(km/mol)
81.48600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.38900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
812.75600

IR Intesity
(km/mol)
11.72500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.52700

Frequency
(cm-1)
821.96400

IR Intesity
(km/mol)
0.11800

Eigenvectors

Diff mu X
(Debye)
-0.05300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
854.41400

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)
885.14000

IR Intesity
(km/mol)
58.33500

Eigenvectors

Diff mu X
(Debye)
1.17500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
903.54100

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)
925.15300

IR Intesity
(km/mol)
104.26700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.57100

Frequency
(cm-1)
963.42900

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)
968.02800

IR Intesity
(km/mol)
5.75300

Eigenvectors

Diff mu X
(Debye)
-0.36900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
999.95400

IR Intesity
(km/mol)
43.45900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.01400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1006.96900

IR Intesity
(km/mol)
0.23300

Eigenvectors

Diff mu X
(Debye)
-0.07400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1028.23500

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)
1035.97700

IR Intesity
(km/mol)
72.14500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.30700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1044.17600

IR Intesity
(km/mol)
0.01300

Eigenvectors

Diff mu X
(Debye)
0.01800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1047.47000

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)
1056.40600

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)
1075.82100

IR Intesity
(km/mol)
0.22000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.07200

Frequency
(cm-1)
1114.16800

IR Intesity
(km/mol)
7.35400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.41700

Frequency
(cm-1)
1134.23700

IR Intesity
(km/mol)
26.71500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.79500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1143.62800

IR Intesity
(km/mol)
7.84900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.43100

Frequency
(cm-1)
1163.97100

IR Intesity
(km/mol)
13.09300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.55700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1210.15300

IR Intesity
(km/mol)
17.26600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.63900

Frequency
(cm-1)
1216.16200

IR Intesity
(km/mol)
22.22600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.72500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1244.86700

IR Intesity
(km/mol)
0.98700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.15300

Frequency
(cm-1)
1259.32600

IR Intesity
(km/mol)
14.24300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.58100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1263.62200

IR Intesity
(km/mol)
15.68200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.60900

Frequency
(cm-1)
1280.85200

IR Intesity
(km/mol)
16.39000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.62300

Frequency
(cm-1)
1287.45600

IR Intesity
(km/mol)
17.90800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.65100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1306.69700

IR Intesity
(km/mol)
2.22100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.22900

Frequency
(cm-1)
1332.16600

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)
1366.58300

IR Intesity
(km/mol)
130.99200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.76100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1370.41800

IR Intesity
(km/mol)
185.06400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
2.09300

Frequency
(cm-1)
1387.82500

IR Intesity
(km/mol)
64.81800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.23900

Frequency
(cm-1)
1406.21200

IR Intesity
(km/mol)
33.27900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.88700

Frequency
(cm-1)
1408.81800

IR Intesity
(km/mol)
0.42700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.10100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1451.25700

IR Intesity
(km/mol)
49.45300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.08200

Frequency
(cm-1)
1475.16200

IR Intesity
(km/mol)
203.29000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-2.19300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1496.34700

IR Intesity
(km/mol)
36.73700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.93200

Frequency
(cm-1)
1503.31800

IR Intesity
(km/mol)
5.74200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.36900

Frequency
(cm-1)
1503.42300

IR Intesity
(km/mol)
2.55800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.24600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1550.59200

IR Intesity
(km/mol)
12.27600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.53900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1562.15600

IR Intesity
(km/mol)
0.11000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.05100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1562.43600

IR Intesity
(km/mol)
0.68200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.12700

Frequency
(cm-1)
1579.08900

IR Intesity
(km/mol)
32.58700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.87800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1599.88600

IR Intesity
(km/mol)
138.04100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.80700

Frequency
(cm-1)
1614.39200

IR Intesity
(km/mol)
1.54700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.19100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1615.81200

IR Intesity
(km/mol)
200.93200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-2.18100

Frequency
(cm-1)
1654.40700

IR Intesity
(km/mol)
1.88900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.21100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1655.68400

IR Intesity
(km/mol)
46.20500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.04600

Frequency
(cm-1)
3198.75900

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)
3205.24700

IR Intesity
(km/mol)
4.44100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.32400

Frequency
(cm-1)
3205.83800

IR Intesity
(km/mol)
7.68000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.42600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3211.23200

IR Intesity
(km/mol)
47.00200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-1.05500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3221.01800

IR Intesity
(km/mol)
0.93400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.14900

Frequency
(cm-1)
3229.21700

IR Intesity
(km/mol)
0.95600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.15000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3232.98900

IR Intesity
(km/mol)
62.01700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.21100

Frequency
(cm-1)
3240.75300

IR Intesity
(km/mol)
20.16500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.69100

Frequency
(cm-1)
3242.02500

IR Intesity
(km/mol)
13.98100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.57500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3247.50900

IR Intesity
(km/mol)
57.61900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.16800

Frequency
(cm-1)
3268.49200

IR Intesity
(km/mol)
100.03100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.53900

Frequency
(cm-1)
3289.92600

IR Intesity
(km/mol)
214.42700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
2.25300

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