Benzo[a]pyrene (C20H12)

General Molecule Info

Charge: 1

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

Electronic States

Energy
(eV)
-768.41876

Description
S1

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Rotational Constants
a
(cm-1)
0.02837 b
(cm-1)
0.00856 c
(cm-1)
0.00657

Dipole Moments

 mu_x
(Debye)
-0.01429 mu_y
(Debye)
-0.01154 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
61.97100

IR Intesity
(km/mol)
0.32800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.08800

Frequency
(cm-1)
87.61100

IR Intesity
(km/mol)
0.01500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.01900

Frequency
(cm-1)
158.27800

IR Intesity
(km/mol)
0.69100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.12800

Frequency
(cm-1)
189.93900

IR Intesity
(km/mol)
0.08800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.04600

Frequency
(cm-1)
218.35500

IR Intesity
(km/mol)
5.06100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.34600

Frequency
(cm-1)
221.08600

IR Intesity
(km/mol)
0.85100

Eigenvectors

Diff mu X
(Debye)
0.13500

Diff mu Y
(Debye)
-0.04300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
292.17200

IR Intesity
(km/mol)
0.00600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.01200

Frequency
(cm-1)
314.12800

IR Intesity
(km/mol)
0.03800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.03000

Frequency
(cm-1)
344.97900

IR Intesity
(km/mol)
0.12900

Eigenvectors

Diff mu X
(Debye)
0.05500

Diff mu Y
(Debye)
-0.00400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
396.08700

IR Intesity
(km/mol)
0.06700

Eigenvectors

Diff mu X
(Debye)
-0.01500

Diff mu Y
(Debye)
0.03700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
404.13300

IR Intesity
(km/mol)
0.13100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.05600

Frequency
(cm-1)
477.12900

IR Intesity
(km/mol)
0.92300

Eigenvectors

Diff mu X
(Debye)
0.07600

Diff mu Y
(Debye)
0.12700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
477.72500

IR Intesity
(km/mol)
2.70500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.25300

Frequency
(cm-1)
501.68600

IR Intesity
(km/mol)
0.41800

Eigenvectors

Diff mu X
(Debye)
0.05700

Diff mu Y
(Debye)
0.08200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
523.40800

IR Intesity
(km/mol)
0.48500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.10700

Frequency
(cm-1)
537.48700

IR Intesity
(km/mol)
4.05000

Eigenvectors

Diff mu X
(Debye)
-0.14700

Diff mu Y
(Debye)
0.27200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
537.78400

IR Intesity
(km/mol)
0.65100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.12400

Frequency
(cm-1)
547.78900

IR Intesity
(km/mol)
1.05900

Eigenvectors

Diff mu X
(Debye)
-0.02200

Diff mu Y
(Debye)
-0.15700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
558.86600

IR Intesity
(km/mol)
3.67500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.29500

Frequency
(cm-1)
586.34200

IR Intesity
(km/mol)
0.00500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.01100

Frequency
(cm-1)
593.73800

IR Intesity
(km/mol)
0.88300

Eigenvectors

Diff mu X
(Debye)
-0.09900

Diff mu Y
(Debye)
-0.10500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
635.36900

IR Intesity
(km/mol)
0.07500

Eigenvectors

Diff mu X
(Debye)
-0.00900

Diff mu Y
(Debye)
0.04100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
668.90300

IR Intesity
(km/mol)
4.46300

Eigenvectors

Diff mu X
(Debye)
-0.04800

Diff mu Y
(Debye)
0.32100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
701.00900

IR Intesity
(km/mol)
0.25300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.07700

Frequency
(cm-1)
719.63500

IR Intesity
(km/mol)
11.76900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.52800

Frequency
(cm-1)
730.93800

IR Intesity
(km/mol)
1.23100

Eigenvectors

Diff mu X
(Debye)
0.06500

Diff mu Y
(Debye)
0.15800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
774.33300

IR Intesity
(km/mol)
14.93000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.59400

Frequency
(cm-1)
783.07700

IR Intesity
(km/mol)
12.95800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.55400

Frequency
(cm-1)
792.14100

IR Intesity
(km/mol)
47.46800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.06000

Frequency
(cm-1)
792.95600

IR Intesity
(km/mol)
0.63600

Eigenvectors

Diff mu X
(Debye)
-0.07900

Diff mu Y
(Debye)
0.09400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
834.74100

IR Intesity
(km/mol)
0.01300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.01700

Frequency
(cm-1)
848.66500

IR Intesity
(km/mol)
4.93200

Eigenvectors

Diff mu X
(Debye)
0.02600

Diff mu Y
(Debye)
-0.34100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
850.42600

IR Intesity
(km/mol)
0.24300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.07600

Frequency
(cm-1)
871.43700

IR Intesity
(km/mol)
43.35200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.01300

Frequency
(cm-1)
884.57000

IR Intesity
(km/mol)
0.10600

Eigenvectors

Diff mu X
(Debye)
0.00900

Diff mu Y
(Debye)
0.04900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
889.74300

IR Intesity
(km/mol)
17.72900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.64800

Frequency
(cm-1)
928.60600

IR Intesity
(km/mol)
1.56800

Eigenvectors

Diff mu X
(Debye)
0.15500

Diff mu Y
(Debye)
-0.11400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
931.27000

IR Intesity
(km/mol)
24.67900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.76400

Frequency
(cm-1)
942.74500

IR Intesity
(km/mol)
10.97500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.51000

Frequency
(cm-1)
987.40200

IR Intesity
(km/mol)
2.85900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.26000

Frequency
(cm-1)
1004.82400

IR Intesity
(km/mol)
0.49400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.10800

Frequency
(cm-1)
1014.45000

IR Intesity
(km/mol)
0.86000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.14300

Frequency
(cm-1)
1018.86300

IR Intesity
(km/mol)
0.20600

Eigenvectors

Diff mu X
(Debye)
-0.02900

Diff mu Y
(Debye)
-0.06400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1024.59600

IR Intesity
(km/mol)
0.39500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.09700

Frequency
(cm-1)
1030.01200

IR Intesity
(km/mol)
0.16300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.06200

Frequency
(cm-1)
1064.01400

IR Intesity
(km/mol)
1.64900

Eigenvectors

Diff mu X
(Debye)
0.04400

Diff mu Y
(Debye)
0.19300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1080.10500

IR Intesity
(km/mol)
1.99200

Eigenvectors

Diff mu X
(Debye)
-0.00200

Diff mu Y
(Debye)
-0.21700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1124.91800

IR Intesity
(km/mol)
1.42000

Eigenvectors

Diff mu X
(Debye)
0.04000

Diff mu Y
(Debye)
-0.17900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1157.94900

IR Intesity
(km/mol)
0.10200

Eigenvectors

Diff mu X
(Debye)
0.01000

Diff mu Y
(Debye)
0.04800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1171.49100

IR Intesity
(km/mol)
0.40000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.09700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1207.82100

IR Intesity
(km/mol)
1.06600

Eigenvectors

Diff mu X
(Debye)
0.15900

Diff mu Y
(Debye)
-0.00400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1218.29900

IR Intesity
(km/mol)
1.31600

Eigenvectors

Diff mu X
(Debye)
0.07200

Diff mu Y
(Debye)
0.16100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1231.73900

IR Intesity
(km/mol)
0.93400

Eigenvectors

Diff mu X
(Debye)
-0.09100

Diff mu Y
(Debye)
0.11700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1240.82600

IR Intesity
(km/mol)
7.29400

Eigenvectors

Diff mu X
(Debye)
0.41500

Diff mu Y
(Debye)
0.01200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1255.14300

IR Intesity
(km/mol)
2.86100

Eigenvectors

Diff mu X
(Debye)
-0.23000

Diff mu Y
(Debye)
0.12200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1279.26900

IR Intesity
(km/mol)
0.17800

Eigenvectors

Diff mu X
(Debye)
-0.03500

Diff mu Y
(Debye)
0.05500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1299.26400

IR Intesity
(km/mol)
0.56100

Eigenvectors

Diff mu X
(Debye)
-0.03700

Diff mu Y
(Debye)
0.10900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1306.41500

IR Intesity
(km/mol)
3.61600

Eigenvectors

Diff mu X
(Debye)
-0.23900

Diff mu Y
(Debye)
0.16900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1331.20500

IR Intesity
(km/mol)
5.30200

Eigenvectors

Diff mu X
(Debye)
-0.33800

Diff mu Y
(Debye)
-0.10700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1368.93700

IR Intesity
(km/mol)
1.12600

Eigenvectors

Diff mu X
(Debye)
0.16300

Diff mu Y
(Debye)
0.01400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1381.90300

IR Intesity
(km/mol)
0.37500

Eigenvectors

Diff mu X
(Debye)
0.03900

Diff mu Y
(Debye)
-0.08600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1398.90900

IR Intesity
(km/mol)
4.22500

Eigenvectors

Diff mu X
(Debye)
0.28900

Diff mu Y
(Debye)
0.12900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1413.65600

IR Intesity
(km/mol)
0.40800

Eigenvectors

Diff mu X
(Debye)
-0.09200

Diff mu Y
(Debye)
0.03400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1425.29500

IR Intesity
(km/mol)
0.58000

Eigenvectors

Diff mu X
(Debye)
-0.02600

Diff mu Y
(Debye)
0.11400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1463.05300

IR Intesity
(km/mol)
4.87200

Eigenvectors

Diff mu X
(Debye)
0.05000

Diff mu Y
(Debye)
0.33600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1477.79900

IR Intesity
(km/mol)
1.12100

Eigenvectors

Diff mu X
(Debye)
-0.14300

Diff mu Y
(Debye)
0.07700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1482.67400

IR Intesity
(km/mol)
3.15300

Eigenvectors

Diff mu X
(Debye)
0.07500

Diff mu Y
(Debye)
-0.26300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1491.91900

IR Intesity
(km/mol)
1.35800

Eigenvectors

Diff mu X
(Debye)
0.17000

Diff mu Y
(Debye)
-0.05600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1517.38200

IR Intesity
(km/mol)
2.62600

Eigenvectors

Diff mu X
(Debye)
-0.10300

Diff mu Y
(Debye)
0.22700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1532.26700

IR Intesity
(km/mol)
1.51500

Eigenvectors

Diff mu X
(Debye)
0.13700

Diff mu Y
(Debye)
0.13000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1553.32200

IR Intesity
(km/mol)
5.94500

Eigenvectors

Diff mu X
(Debye)
0.13900

Diff mu Y
(Debye)
0.34900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1574.86200

IR Intesity
(km/mol)
3.69500

Eigenvectors

Diff mu X
(Debye)
0.02000

Diff mu Y
(Debye)
-0.29500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1618.51800

IR Intesity
(km/mol)
2.02800

Eigenvectors

Diff mu X
(Debye)
-0.15900

Diff mu Y
(Debye)
0.15100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1635.02600

IR Intesity
(km/mol)
2.99300

Eigenvectors

Diff mu X
(Debye)
0.20400

Diff mu Y
(Debye)
-0.17100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1656.20800

IR Intesity
(km/mol)
4.25500

Eigenvectors

Diff mu X
(Debye)
0.03300

Diff mu Y
(Debye)
0.31600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1660.69100

IR Intesity
(km/mol)
2.32600

Eigenvectors

Diff mu X
(Debye)
0.22900

Diff mu Y
(Debye)
0.05000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1673.85300

IR Intesity
(km/mol)
3.55200

Eigenvectors

Diff mu X
(Debye)
0.22100

Diff mu Y
(Debye)
-0.18800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1689.61900

IR Intesity
(km/mol)
2.91500

Eigenvectors

Diff mu X
(Debye)
-0.24300

Diff mu Y
(Debye)
0.10000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3174.83700

IR Intesity
(km/mol)
2.09100

Eigenvectors

Diff mu X
(Debye)
-0.21900

Diff mu Y
(Debye)
-0.03800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3177.26100

IR Intesity
(km/mol)
2.81500

Eigenvectors

Diff mu X
(Debye)
-0.23400

Diff mu Y
(Debye)
0.10800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3179.70400

IR Intesity
(km/mol)
2.12900

Eigenvectors

Diff mu X
(Debye)
0.21200

Diff mu Y
(Debye)
-0.07400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3180.55400

IR Intesity
(km/mol)
8.53200

Eigenvectors

Diff mu X
(Debye)
-0.43300

Diff mu Y
(Debye)
0.12000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3182.98500

IR Intesity
(km/mol)
3.34100

Eigenvectors

Diff mu X
(Debye)
-0.23800

Diff mu Y
(Debye)
0.15000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3188.46500

IR Intesity
(km/mol)
17.76400

Eigenvectors

Diff mu X
(Debye)
-0.64200

Diff mu Y
(Debye)
-0.09100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3191.16100

IR Intesity
(km/mol)
20.61800

Eigenvectors

Diff mu X
(Debye)
-0.69800

Diff mu Y
(Debye)
-0.01700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3198.97900

IR Intesity
(km/mol)
48.01500

Eigenvectors

Diff mu X
(Debye)
-1.03700

Diff mu Y
(Debye)
-0.24800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3207.72800

IR Intesity
(km/mol)
48.94300

Eigenvectors

Diff mu X
(Debye)
-0.32200

Diff mu Y
(Debye)
1.02700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3209.55300

IR Intesity
(km/mol)
42.37900

Eigenvectors

Diff mu X
(Debye)
0.09400

Diff mu Y
(Debye)
-0.99700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3217.50900

IR Intesity
(km/mol)
20.66500

Eigenvectors

Diff mu X
(Debye)
0.13000

Diff mu Y
(Debye)
-0.68700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3232.58300

IR Intesity
(km/mol)
40.00300

Eigenvectors

Diff mu X
(Debye)
-0.87200

Diff mu Y
(Debye)
-0.43200

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