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)
-768.18063

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)
0.02857 b
(cm-1)
0.00852 c
(cm-1)
0.00656

Dipole Moments

 mu_x
(Debye)
-0.12448 mu_y
(Debye)
-0.13148 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
62.17100

IR Intesity
(km/mol)
0.84000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.14100

Frequency
(cm-1)
85.67300

IR Intesity
(km/mol)
0.19800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.06900

Frequency
(cm-1)
158.74700

IR Intesity
(km/mol)
1.11000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.16200

Frequency
(cm-1)
185.80200

IR Intesity
(km/mol)
0.22600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.07300

Frequency
(cm-1)
208.84700

IR Intesity
(km/mol)
8.99000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.46100

Frequency
(cm-1)
218.13800

IR Intesity
(km/mol)
3.83700

Eigenvectors

Diff mu X
(Debye)
-0.13700

Diff mu Y
(Debye)
0.26900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
285.78000

IR Intesity
(km/mol)
0.23300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.07400

Frequency
(cm-1)
315.47300

IR Intesity
(km/mol)
0.38200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.09500

Frequency
(cm-1)
332.86900

IR Intesity
(km/mol)
0.63400

Eigenvectors

Diff mu X
(Debye)
0.10600

Diff mu Y
(Debye)
0.06100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
376.38500

IR Intesity
(km/mol)
1.29900

Eigenvectors

Diff mu X
(Debye)
-0.15900

Diff mu Y
(Debye)
0.07500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
403.04000

IR Intesity
(km/mol)
0.00400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00900

Frequency
(cm-1)
465.13500

IR Intesity
(km/mol)
2.68500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.25200

Frequency
(cm-1)
469.14700

IR Intesity
(km/mol)
2.44100

Eigenvectors

Diff mu X
(Debye)
-0.00700

Diff mu Y
(Debye)
0.24000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
497.34500

IR Intesity
(km/mol)
0.80900

Eigenvectors

Diff mu X
(Debye)
0.00400

Diff mu Y
(Debye)
-0.13800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
504.29200

IR Intesity
(km/mol)
2.18300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.22700

Frequency
(cm-1)
512.34000

IR Intesity
(km/mol)
1.14300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.16400

Frequency
(cm-1)
539.02300

IR Intesity
(km/mol)
0.60900

Eigenvectors

Diff mu X
(Debye)
-0.11600

Diff mu Y
(Debye)
-0.02900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
543.70800

IR Intesity
(km/mol)
3.55500

Eigenvectors

Diff mu X
(Debye)
0.18900

Diff mu Y
(Debye)
-0.22000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
548.60000

IR Intesity
(km/mol)
0.92900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.14800

Frequency
(cm-1)
573.43700

IR Intesity
(km/mol)
3.26400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.27800

Frequency
(cm-1)
589.44000

IR Intesity
(km/mol)
5.48400

Eigenvectors

Diff mu X
(Debye)
-0.06200

Diff mu Y
(Debye)
0.35500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
635.31300

IR Intesity
(km/mol)
8.25000

Eigenvectors

Diff mu X
(Debye)
-0.01300

Diff mu Y
(Debye)
-0.44200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
668.05100

IR Intesity
(km/mol)
1.08800

Eigenvectors

Diff mu X
(Debye)
0.07500

Diff mu Y
(Debye)
-0.14200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
693.99200

IR Intesity
(km/mol)
2.36000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.23600

Frequency
(cm-1)
709.72700

IR Intesity
(km/mol)
8.57000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.45000

Frequency
(cm-1)
734.58400

IR Intesity
(km/mol)
8.14100

Eigenvectors

Diff mu X
(Debye)
-0.19900

Diff mu Y
(Debye)
-0.39100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
771.81800

IR Intesity
(km/mol)
12.81000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.55100

Frequency
(cm-1)
790.47300

IR Intesity
(km/mol)
57.54500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.16700

Frequency
(cm-1)
795.07300

IR Intesity
(km/mol)
0.18300

Eigenvectors

Diff mu X
(Debye)
-0.04400

Diff mu Y
(Debye)
0.04900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
798.22800

IR Intesity
(km/mol)
5.09800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.34700

Frequency
(cm-1)
839.89800

IR Intesity
(km/mol)
1.03600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.15700

Frequency
(cm-1)
863.68300

IR Intesity
(km/mol)
0.02900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.02600

Frequency
(cm-1)
864.11800

IR Intesity
(km/mol)
33.89300

Eigenvectors

Diff mu X
(Debye)
-0.19400

Diff mu Y
(Debye)
0.87400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
886.73700

IR Intesity
(km/mol)
55.58900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.14700

Frequency
(cm-1)
894.33100

IR Intesity
(km/mol)
12.18300

Eigenvectors

Diff mu X
(Debye)
0.08400

Diff mu Y
(Debye)
0.53000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
912.06300

IR Intesity
(km/mol)
10.85300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.50700

Frequency
(cm-1)
932.93700

IR Intesity
(km/mol)
7.31900

Eigenvectors

Diff mu X
(Debye)
-0.39300

Diff mu Y
(Debye)
-0.13600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
956.53700

IR Intesity
(km/mol)
23.46400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.74500

Frequency
(cm-1)
976.11800

IR Intesity
(km/mol)
1.60100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.19500

Frequency
(cm-1)
1011.51900

IR Intesity
(km/mol)
2.56800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.24700

Frequency
(cm-1)
1026.16500

IR Intesity
(km/mol)
0.29000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.08300

Frequency
(cm-1)
1033.84000

IR Intesity
(km/mol)
0.15600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.06100

Frequency
(cm-1)
1050.33500

IR Intesity
(km/mol)
74.29200

Eigenvectors

Diff mu X
(Debye)
1.19300

Diff mu Y
(Debye)
-0.57800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1051.79900

IR Intesity
(km/mol)
0.06600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.03900

Frequency
(cm-1)
1057.86600

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)
1072.03100

IR Intesity
(km/mol)
2.54000

Eigenvectors

Diff mu X
(Debye)
0.18300

Diff mu Y
(Debye)
0.16300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1090.30500

IR Intesity
(km/mol)
21.23100

Eigenvectors

Diff mu X
(Debye)
0.70700

Diff mu Y
(Debye)
0.04800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1135.56000

IR Intesity
(km/mol)
7.36200

Eigenvectors

Diff mu X
(Debye)
0.31100

Diff mu Y
(Debye)
-0.27800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1182.76500

IR Intesity
(km/mol)
45.20100

Eigenvectors

Diff mu X
(Debye)
0.27700

Diff mu Y
(Debye)
-0.99700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1187.26700

IR Intesity
(km/mol)
0.22900

Eigenvectors

Diff mu X
(Debye)
0.04000

Diff mu Y
(Debye)
-0.06200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1209.06600

IR Intesity
(km/mol)
8.02300

Eigenvectors

Diff mu X
(Debye)
0.12900

Diff mu Y
(Debye)
0.41600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1226.64000

IR Intesity
(km/mol)
3.12300

Eigenvectors

Diff mu X
(Debye)
0.12800

Diff mu Y
(Debye)
0.24000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1241.32800

IR Intesity
(km/mol)
6.49800

Eigenvectors

Diff mu X
(Debye)
0.00900

Diff mu Y
(Debye)
0.39200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1248.47500

IR Intesity
(km/mol)
49.90900

Eigenvectors

Diff mu X
(Debye)
0.51500

Diff mu Y
(Debye)
0.95700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1258.80200

IR Intesity
(km/mol)
52.97200

Eigenvectors

Diff mu X
(Debye)
-0.22900

Diff mu Y
(Debye)
-1.09600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1281.15500

IR Intesity
(km/mol)
6.03200

Eigenvectors

Diff mu X
(Debye)
-0.30200

Diff mu Y
(Debye)
0.22700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1301.60100

IR Intesity
(km/mol)
150.07700

Eigenvectors

Diff mu X
(Debye)
-0.03000

Diff mu Y
(Debye)
1.88400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1325.21900

IR Intesity
(km/mol)
15.64800

Eigenvectors

Diff mu X
(Debye)
0.54600

Diff mu Y
(Debye)
0.26900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1331.34700

IR Intesity
(km/mol)
7.27800

Eigenvectors

Diff mu X
(Debye)
0.15500

Diff mu Y
(Debye)
0.38500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1355.14600

IR Intesity
(km/mol)
16.66200

Eigenvectors

Diff mu X
(Debye)
0.21100

Diff mu Y
(Debye)
0.59100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1389.79700

IR Intesity
(km/mol)
46.02600

Eigenvectors

Diff mu X
(Debye)
0.70700

Diff mu Y
(Debye)
0.76800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1404.48200

IR Intesity
(km/mol)
31.48700

Eigenvectors

Diff mu X
(Debye)
0.79900

Diff mu Y
(Debye)
-0.32700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1407.14300

IR Intesity
(km/mol)
131.93400

Eigenvectors

Diff mu X
(Debye)
-0.53600

Diff mu Y
(Debye)
-1.68400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1430.11000

IR Intesity
(km/mol)
6.09800

Eigenvectors

Diff mu X
(Debye)
0.33900

Diff mu Y
(Debye)
0.17200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1452.80900

IR Intesity
(km/mol)
10.65500

Eigenvectors

Diff mu X
(Debye)
0.35900

Diff mu Y
(Debye)
0.35100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1487.04200

IR Intesity
(km/mol)
51.59700

Eigenvectors

Diff mu X
(Debye)
0.18500

Diff mu Y
(Debye)
1.08900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1488.90200

IR Intesity
(km/mol)
11.14500

Eigenvectors

Diff mu X
(Debye)
-0.47300

Diff mu Y
(Debye)
-0.20100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1496.63300

IR Intesity
(km/mol)
0.13500

Eigenvectors

Diff mu X
(Debye)
-0.04100

Diff mu Y
(Debye)
0.03900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1510.33400

IR Intesity
(km/mol)
15.85500

Eigenvectors

Diff mu X
(Debye)
-0.61000

Diff mu Y
(Debye)
0.05600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1539.82700

IR Intesity
(km/mol)
85.27400

Eigenvectors

Diff mu X
(Debye)
-0.41800

Diff mu Y
(Debye)
1.35800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1546.91800

IR Intesity
(km/mol)
30.88100

Eigenvectors

Diff mu X
(Debye)
-0.73700

Diff mu Y
(Debye)
0.43300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1577.08900

IR Intesity
(km/mol)
85.60400

Eigenvectors

Diff mu X
(Debye)
0.44400

Diff mu Y
(Debye)
-1.35200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1602.57100

IR Intesity
(km/mol)
43.96100

Eigenvectors

Diff mu X
(Debye)
0.17300

Diff mu Y
(Debye)
1.00500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1607.21400

IR Intesity
(km/mol)
69.95600

Eigenvectors

Diff mu X
(Debye)
1.21100

Diff mu Y
(Debye)
0.43600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1612.10200

IR Intesity
(km/mol)
30.22300

Eigenvectors

Diff mu X
(Debye)
0.83700

Diff mu Y
(Debye)
-0.12300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1618.68200

IR Intesity
(km/mol)
37.94100

Eigenvectors

Diff mu X
(Debye)
0.68400

Diff mu Y
(Debye)
-0.65600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1637.43700

IR Intesity
(km/mol)
147.94800

Eigenvectors

Diff mu X
(Debye)
-1.66600

Diff mu Y
(Debye)
-0.85300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1659.74500

IR Intesity
(km/mol)
61.21100

Eigenvectors

Diff mu X
(Debye)
0.05800

Diff mu Y
(Debye)
1.20200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3192.38600

IR Intesity
(km/mol)
3.81900

Eigenvectors

Diff mu X
(Debye)
0.15600

Diff mu Y
(Debye)
-0.25700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3198.44200

IR Intesity
(km/mol)
2.23000

Eigenvectors

Diff mu X
(Debye)
0.09500

Diff mu Y
(Debye)
0.20900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3199.80600

IR Intesity
(km/mol)
1.27300

Eigenvectors

Diff mu X
(Debye)
0.17200

Diff mu Y
(Debye)
-0.02300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3202.43000

IR Intesity
(km/mol)
2.35500

Eigenvectors

Diff mu X
(Debye)
0.20000

Diff mu Y
(Debye)
-0.12500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3208.96900

IR Intesity
(km/mol)
28.93000

Eigenvectors

Diff mu X
(Debye)
-0.07500

Diff mu Y
(Debye)
0.82400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3213.61400

IR Intesity
(km/mol)
6.96400

Eigenvectors

Diff mu X
(Debye)
0.37900

Diff mu Y
(Debye)
-0.14600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3218.29700

IR Intesity
(km/mol)
67.06300

Eigenvectors

Diff mu X
(Debye)
-0.43600

Diff mu Y
(Debye)
1.18200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3229.04300

IR Intesity
(km/mol)
13.12300

Eigenvectors

Diff mu X
(Debye)
0.48300

Diff mu Y
(Debye)
-0.27700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3231.40400

IR Intesity
(km/mol)
21.74500

Eigenvectors

Diff mu X
(Debye)
0.69600

Diff mu Y
(Debye)
0.17400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3238.88900

IR Intesity
(km/mol)
14.86900

Eigenvectors

Diff mu X
(Debye)
-0.59100

Diff mu Y
(Debye)
0.05600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3245.95300

IR Intesity
(km/mol)
88.67300

Eigenvectors

Diff mu X
(Debye)
-0.58300

Diff mu Y
(Debye)
1.32600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3266.12500

IR Intesity
(km/mol)
105.63800

Eigenvectors

Diff mu X
(Debye)
1.49400

Diff mu Y
(Debye)
0.51700

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