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)
-768.43015

Description
D0

Multiplicity
2

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)
0.02846 b
(cm-1)
0.00844 c
(cm-1)
0.00651

Dipole Moments

 mu_x
(Debye)
0.18438 mu_y
(Debye)
0.13618 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
59.74800

IR Intesity
(km/mol)
0.04700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.03300

Frequency
(cm-1)
82.40700

IR Intesity
(km/mol)
0.02000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.02200

Frequency
(cm-1)
157.91400

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)
184.22400

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00200

Frequency
(cm-1)
217.91200

IR Intesity
(km/mol)
2.15400

Eigenvectors

Diff mu X
(Debye)
-0.02800

Diff mu Y
(Debye)
0.22400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
223.83200

IR Intesity
(km/mol)
1.72400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.20200

Frequency
(cm-1)
280.32100

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)
316.91900

IR Intesity
(km/mol)
0.48800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.10800

Frequency
(cm-1)
321.81100

IR Intesity
(km/mol)
0.99500

Eigenvectors

Diff mu X
(Debye)
0.02000

Diff mu Y
(Debye)
-0.15200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
383.80600

IR Intesity
(km/mol)
0.58600

Eigenvectors

Diff mu X
(Debye)
-0.05800

Diff mu Y
(Debye)
-0.10200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
387.66200

IR Intesity
(km/mol)
0.50400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.10900

Frequency
(cm-1)
472.51100

IR Intesity
(km/mol)
2.99000

Eigenvectors

Diff mu X
(Debye)
0.00400

Diff mu Y
(Debye)
-0.26600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
475.21700

IR Intesity
(km/mol)
2.04500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.22000

Frequency
(cm-1)
497.34000

IR Intesity
(km/mol)
0.40600

Eigenvectors

Diff mu X
(Debye)
0.03900

Diff mu Y
(Debye)
0.09000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
510.47300

IR Intesity
(km/mol)
1.07600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.16000

Frequency
(cm-1)
532.03600

IR Intesity
(km/mol)
0.39900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.09700

Frequency
(cm-1)
535.67000

IR Intesity
(km/mol)
1.41900

Eigenvectors

Diff mu X
(Debye)
-0.11600

Diff mu Y
(Debye)
0.14200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
538.34100

IR Intesity
(km/mol)
3.88100

Eigenvectors

Diff mu X
(Debye)
0.16500

Diff mu Y
(Debye)
0.25400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
549.80100

IR Intesity
(km/mol)
1.10900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.16200

Frequency
(cm-1)
584.69200

IR Intesity
(km/mol)
0.17500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.06400

Frequency
(cm-1)
589.99700

IR Intesity
(km/mol)
1.27300

Eigenvectors

Diff mu X
(Debye)
0.05200

Diff mu Y
(Debye)
-0.16600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
623.64100

IR Intesity
(km/mol)
9.54600

Eigenvectors

Diff mu X
(Debye)
0.00800

Diff mu Y
(Debye)
-0.47500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
665.77500

IR Intesity
(km/mol)
1.16400

Eigenvectors

Diff mu X
(Debye)
0.03300

Diff mu Y
(Debye)
0.16300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
681.76800

IR Intesity
(km/mol)
0.18700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.06700

Frequency
(cm-1)
712.62100

IR Intesity
(km/mol)
7.38500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.41800

Frequency
(cm-1)
730.06400

IR Intesity
(km/mol)
0.68200

Eigenvectors

Diff mu X
(Debye)
-0.03000

Diff mu Y
(Debye)
-0.12300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
733.55900

IR Intesity
(km/mol)
15.77500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.61100

Frequency
(cm-1)
743.70300

IR Intesity
(km/mol)
10.24400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.49200

Frequency
(cm-1)
765.19500

IR Intesity
(km/mol)
43.26300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.01200

Frequency
(cm-1)
779.54000

IR Intesity
(km/mol)
4.43400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.32400

Frequency
(cm-1)
787.24700

IR Intesity
(km/mol)
3.23800

Eigenvectors

Diff mu X
(Debye)
-0.20300

Diff mu Y
(Debye)
-0.18800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
802.12900

IR Intesity
(km/mol)
4.08800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.31100

Frequency
(cm-1)
830.93400

IR Intesity
(km/mol)
27.99500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.81400

Frequency
(cm-1)
843.62500

IR Intesity
(km/mol)
6.78800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.40100

Frequency
(cm-1)
848.61200

IR Intesity
(km/mol)
43.70800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.01700

Frequency
(cm-1)
852.97300

IR Intesity
(km/mol)
17.19200

Eigenvectors

Diff mu X
(Debye)
-0.18500

Diff mu Y
(Debye)
0.61000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
866.16000

IR Intesity
(km/mol)
19.28200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.67600

Frequency
(cm-1)
887.19100

IR Intesity
(km/mol)
7.09100

Eigenvectors

Diff mu X
(Debye)
0.16900

Diff mu Y
(Debye)
-0.37300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
913.52100

IR Intesity
(km/mol)
3.87100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.30300

Frequency
(cm-1)
925.33600

IR Intesity
(km/mol)
13.01300

Eigenvectors

Diff mu X
(Debye)
-0.30400

Diff mu Y
(Debye)
0.46500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
936.46900

IR Intesity
(km/mol)
0.06300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.03900

Frequency
(cm-1)
946.26900

IR Intesity
(km/mol)
0.80400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.13800

Frequency
(cm-1)
964.28200

IR Intesity
(km/mol)
0.19000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.06700

Frequency
(cm-1)
969.14700

IR Intesity
(km/mol)
0.16800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.06300

Frequency
(cm-1)
1036.04200

IR Intesity
(km/mol)
17.75500

Eigenvectors

Diff mu X
(Debye)
0.58400

Diff mu Y
(Debye)
-0.28100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1072.72700

IR Intesity
(km/mol)
12.77100

Eigenvectors

Diff mu X
(Debye)
0.48800

Diff mu Y
(Debye)
0.25400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1088.63700

IR Intesity
(km/mol)
10.71900

Eigenvectors

Diff mu X
(Debye)
0.27100

Diff mu Y
(Debye)
-0.42400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1122.72300

IR Intesity
(km/mol)
2.29300

Eigenvectors

Diff mu X
(Debye)
-0.22500

Diff mu Y
(Debye)
-0.06100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1155.90600

IR Intesity
(km/mol)
4.27200

Eigenvectors

Diff mu X
(Debye)
0.23600

Diff mu Y
(Debye)
0.21300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1176.36000

IR Intesity
(km/mol)
0.15100

Eigenvectors

Diff mu X
(Debye)
0.04800

Diff mu Y
(Debye)
-0.03500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1187.27100

IR Intesity
(km/mol)
13.27800

Eigenvectors

Diff mu X
(Debye)
-0.16900

Diff mu Y
(Debye)
-0.53500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1214.90600

IR Intesity
(km/mol)
28.26600

Eigenvectors

Diff mu X
(Debye)
0.68700

Diff mu Y
(Debye)
-0.44300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1221.12100

IR Intesity
(km/mol)
19.71500

Eigenvectors

Diff mu X
(Debye)
0.43400

Diff mu Y
(Debye)
-0.52700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1223.35100

IR Intesity
(km/mol)
3.96600

Eigenvectors

Diff mu X
(Debye)
0.00300

Diff mu Y
(Debye)
0.30600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1242.86300

IR Intesity
(km/mol)
13.94600

Eigenvectors

Diff mu X
(Debye)
0.09100

Diff mu Y
(Debye)
0.56700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1266.07800

IR Intesity
(km/mol)
0.95600

Eigenvectors

Diff mu X
(Debye)
-0.09000

Diff mu Y
(Debye)
0.12100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1290.77700

IR Intesity
(km/mol)
94.07300

Eigenvectors

Diff mu X
(Debye)
0.45000

Diff mu Y
(Debye)
1.42300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1315.82400

IR Intesity
(km/mol)
23.39900

Eigenvectors

Diff mu X
(Debye)
0.74400

Diff mu Y
(Debye)
0.01500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1323.44600

IR Intesity
(km/mol)
14.45400

Eigenvectors

Diff mu X
(Debye)
0.08200

Diff mu Y
(Debye)
0.57900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1336.44000

IR Intesity
(km/mol)
31.86200

Eigenvectors

Diff mu X
(Debye)
-0.32300

Diff mu Y
(Debye)
-0.80600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1364.12200

IR Intesity
(km/mol)
145.43300

Eigenvectors

Diff mu X
(Debye)
-1.82100

Diff mu Y
(Debye)
-0.35600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1375.03200

IR Intesity
(km/mol)
61.23600

Eigenvectors

Diff mu X
(Debye)
0.21300

Diff mu Y
(Debye)
1.18500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1384.82600

IR Intesity
(km/mol)
185.42200

Eigenvectors

Diff mu X
(Debye)
0.15100

Diff mu Y
(Debye)
-2.08900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1406.84700

IR Intesity
(km/mol)
6.16700

Eigenvectors

Diff mu X
(Debye)
-0.25300

Diff mu Y
(Debye)
0.28600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1417.85300

IR Intesity
(km/mol)
3.33000

Eigenvectors

Diff mu X
(Debye)
-0.24400

Diff mu Y
(Debye)
-0.13900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1462.58800

IR Intesity
(km/mol)
1.67500

Eigenvectors

Diff mu X
(Debye)
-0.09100

Diff mu Y
(Debye)
0.17700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1465.51700

IR Intesity
(km/mol)
33.88800

Eigenvectors

Diff mu X
(Debye)
0.18100

Diff mu Y
(Debye)
-0.87700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1477.80400

IR Intesity
(km/mol)
11.57400

Eigenvectors

Diff mu X
(Debye)
0.07900

Diff mu Y
(Debye)
0.51700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1494.84800

IR Intesity
(km/mol)
42.16500

Eigenvectors

Diff mu X
(Debye)
0.66200

Diff mu Y
(Debye)
0.74800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1528.21000

IR Intesity
(km/mol)
7.72200

Eigenvectors

Diff mu X
(Debye)
-0.39300

Diff mu Y
(Debye)
0.16800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1537.21800

IR Intesity
(km/mol)
7.22500

Eigenvectors

Diff mu X
(Debye)
0.41300

Diff mu Y
(Debye)
0.02000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1563.80000

IR Intesity
(km/mol)
5.46200

Eigenvectors

Diff mu X
(Debye)
-0.21600

Diff mu Y
(Debye)
-0.28700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1580.42700

IR Intesity
(km/mol)
7.43300

Eigenvectors

Diff mu X
(Debye)
0.41700

Diff mu Y
(Debye)
-0.04500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1592.29800

IR Intesity
(km/mol)
105.24800

Eigenvectors

Diff mu X
(Debye)
0.14500

Diff mu Y
(Debye)
1.57200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1607.28600

IR Intesity
(km/mol)
199.85800

Eigenvectors

Diff mu X
(Debye)
0.43800

Diff mu Y
(Debye)
-2.13000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1612.01600

IR Intesity
(km/mol)
12.30400

Eigenvectors

Diff mu X
(Debye)
-0.14200

Diff mu Y
(Debye)
-0.52100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1629.98700

IR Intesity
(km/mol)
8.12900

Eigenvectors

Diff mu X
(Debye)
-0.43800

Diff mu Y
(Debye)
-0.01900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1648.50800

IR Intesity
(km/mol)
110.19000

Eigenvectors

Diff mu X
(Debye)
-0.08900

Diff mu Y
(Debye)
1.61200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3124.12400

IR Intesity
(km/mol)
83.49900

Eigenvectors

Diff mu X
(Debye)
0.27000

Diff mu Y
(Debye)
-1.38000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3128.84300

IR Intesity
(km/mol)
24.24700

Eigenvectors

Diff mu X
(Debye)
0.23700

Diff mu Y
(Debye)
-0.71900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3130.14300

IR Intesity
(km/mol)
2.51100

Eigenvectors

Diff mu X
(Debye)
-0.01600

Diff mu Y
(Debye)
0.24300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3140.93600

IR Intesity
(km/mol)
4.25900

Eigenvectors

Diff mu X
(Debye)
-0.18900

Diff mu Y
(Debye)
0.25500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3144.41100

IR Intesity
(km/mol)
21.17200

Eigenvectors

Diff mu X
(Debye)
0.33100

Diff mu Y
(Debye)
-0.62600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3152.31000

IR Intesity
(km/mol)
15.26800

Eigenvectors

Diff mu X
(Debye)
0.15200

Diff mu Y
(Debye)
-0.58200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3155.94200

IR Intesity
(km/mol)
9.55100

Eigenvectors

Diff mu X
(Debye)
0.15500

Diff mu Y
(Debye)
0.44900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3169.53600

IR Intesity
(km/mol)
89.17000

Eigenvectors

Diff mu X
(Debye)
-0.00400

Diff mu Y
(Debye)
1.45300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3169.99900

IR Intesity
(km/mol)
8.81100

Eigenvectors

Diff mu X
(Debye)
-0.45700

Diff mu Y
(Debye)
0.00300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3175.89400

IR Intesity
(km/mol)
5.65300

Eigenvectors

Diff mu X
(Debye)
-0.06300

Diff mu Y
(Debye)
0.36000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3183.21600

IR Intesity
(km/mol)
54.22500

Eigenvectors

Diff mu X
(Debye)
0.27700

Diff mu Y
(Debye)
-1.09900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3207.93600

IR Intesity
(km/mol)
3.12100

Eigenvectors

Diff mu X
(Debye)
-0.27200

Diff mu Y
(Debye)
-0.00300

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