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)
-767.79023

Description
S0

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)
0.02870 b
(cm-1)
0.00846 c
(cm-1)
0.00654

Dipole Moments

 mu_x
(Debye)
-0.17956 mu_y
(Debye)
-0.00356 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
57.92100

IR Intesity
(km/mol)
1.32400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.17700

Frequency
(cm-1)
77.99900

IR Intesity
(km/mol)
1.06400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.15900

Frequency
(cm-1)
155.97800

IR Intesity
(km/mol)
1.71900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.20200

Frequency
(cm-1)
176.25500

IR Intesity
(km/mol)
0.45100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.10300

Frequency
(cm-1)
199.11800

IR Intesity
(km/mol)
14.00800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.57600

Frequency
(cm-1)
216.61300

IR Intesity
(km/mol)
0.00400

Eigenvectors

Diff mu X
(Debye)
0.00400

Diff mu Y
(Debye)
-0.00900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
273.88000

IR Intesity
(km/mol)
0.40500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.09800

Frequency
(cm-1)
308.98000

IR Intesity
(km/mol)
3.00500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.26700

Frequency
(cm-1)
340.88400

IR Intesity
(km/mol)
0.27600

Eigenvectors

Diff mu X
(Debye)
0.07800

Diff mu Y
(Debye)
0.02200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
386.07200

IR Intesity
(km/mol)
0.54100

Eigenvectors

Diff mu X
(Debye)
0.09400

Diff mu Y
(Debye)
-0.06300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
395.25200

IR Intesity
(km/mol)
0.01100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.01600

Frequency
(cm-1)
443.13000

IR Intesity
(km/mol)
3.58600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.29100

Frequency
(cm-1)
467.87400

IR Intesity
(km/mol)
2.66800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.25100

Frequency
(cm-1)
470.77900

IR Intesity
(km/mol)
1.34800

Eigenvectors

Diff mu X
(Debye)
0.04300

Diff mu Y
(Debye)
0.17300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
482.44500

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)
498.11500

IR Intesity
(km/mol)
0.79400

Eigenvectors

Diff mu X
(Debye)
-0.02800

Diff mu Y
(Debye)
-0.13400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
531.72900

IR Intesity
(km/mol)
0.75100

Eigenvectors

Diff mu X
(Debye)
0.11000

Diff mu Y
(Debye)
0.07500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
532.68000

IR Intesity
(km/mol)
1.24000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.17100

Frequency
(cm-1)
547.39400

IR Intesity
(km/mol)
16.73800

Eigenvectors

Diff mu X
(Debye)
0.05700

Diff mu Y
(Debye)
-0.62700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
561.67600

IR Intesity
(km/mol)
9.61400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.47700

Frequency
(cm-1)
584.32100

IR Intesity
(km/mol)
4.62100

Eigenvectors

Diff mu X
(Debye)
0.10500

Diff mu Y
(Debye)
-0.31400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
630.57700

IR Intesity
(km/mol)
18.98300

Eigenvectors

Diff mu X
(Debye)
-0.07400

Diff mu Y
(Debye)
-0.66600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
658.54300

IR Intesity
(km/mol)
4.25600

Eigenvectors

Diff mu X
(Debye)
-0.14900

Diff mu Y
(Debye)
0.28000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
681.33800

IR Intesity
(km/mol)
4.28200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.31800

Frequency
(cm-1)
695.69900

IR Intesity
(km/mol)
6.23000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.38400

Frequency
(cm-1)
723.89300

IR Intesity
(km/mol)
1.17600

Eigenvectors

Diff mu X
(Debye)
0.02200

Diff mu Y
(Debye)
-0.16500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
754.54100

IR Intesity
(km/mol)
34.01300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.89700

Frequency
(cm-1)
786.52200

IR Intesity
(km/mol)
10.76700

Eigenvectors

Diff mu X
(Debye)
0.10300

Diff mu Y
(Debye)
-0.49400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
798.16300

IR Intesity
(km/mol)
20.03200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.68900

Frequency
(cm-1)
811.54100

IR Intesity
(km/mol)
27.76000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.81100

Frequency
(cm-1)
842.80700

IR Intesity
(km/mol)
1.60700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.19500

Frequency
(cm-1)
843.91600

IR Intesity
(km/mol)
30.13900

Eigenvectors

Diff mu X
(Debye)
0.03200

Diff mu Y
(Debye)
0.84400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
881.33400

IR Intesity
(km/mol)
0.43500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.10100

Frequency
(cm-1)
884.84300

IR Intesity
(km/mol)
11.72800

Eigenvectors

Diff mu X
(Debye)
-0.04100

Diff mu Y
(Debye)
-0.52500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
902.92500

IR Intesity
(km/mol)
71.37600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.30000

Frequency
(cm-1)
923.91700

IR Intesity
(km/mol)
2.68600

Eigenvectors

Diff mu X
(Debye)
-0.09500

Diff mu Y
(Debye)
-0.23300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
934.79700

IR Intesity
(km/mol)
5.17600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.35000

Frequency
(cm-1)
998.38500

IR Intesity
(km/mol)
13.54300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.56600

Frequency
(cm-1)
1012.58900

IR Intesity
(km/mol)
1.97200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.21600

Frequency
(cm-1)
1022.49900

IR Intesity
(km/mol)
30.42900

Eigenvectors

Diff mu X
(Debye)
0.72100

Diff mu Y
(Debye)
-0.44800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1034.46600

IR Intesity
(km/mol)
2.58400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.24700

Frequency
(cm-1)
1045.93700

IR Intesity
(km/mol)
2.02500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.21900

Frequency
(cm-1)
1053.63900

IR Intesity
(km/mol)
0.88100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.14400

Frequency
(cm-1)
1060.80300

IR Intesity
(km/mol)
14.03300

Eigenvectors

Diff mu X
(Debye)
0.30900

Diff mu Y
(Debye)
-0.48700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1077.75000

IR Intesity
(km/mol)
0.08600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.04500

Frequency
(cm-1)
1081.04400

IR Intesity
(km/mol)
0.64500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.12400

Frequency
(cm-1)
1083.31600

IR Intesity
(km/mol)
27.01600

Eigenvectors

Diff mu X
(Debye)
-0.32100

Diff mu Y
(Debye)
-0.73200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1127.04100

IR Intesity
(km/mol)
2.82100

Eigenvectors

Diff mu X
(Debye)
0.10700

Diff mu Y
(Debye)
-0.23500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1163.06600

IR Intesity
(km/mol)
18.20700

Eigenvectors

Diff mu X
(Debye)
-0.08200

Diff mu Y
(Debye)
-0.65100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1189.83000

IR Intesity
(km/mol)
3.92200

Eigenvectors

Diff mu X
(Debye)
0.19900

Diff mu Y
(Debye)
0.23000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1196.55500

IR Intesity
(km/mol)
54.67700

Eigenvectors

Diff mu X
(Debye)
-0.02500

Diff mu Y
(Debye)
1.13700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1219.42500

IR Intesity
(km/mol)
5.69000

Eigenvectors

Diff mu X
(Debye)
-0.30200

Diff mu Y
(Debye)
0.20800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1248.93500

IR Intesity
(km/mol)
2.34000

Eigenvectors

Diff mu X
(Debye)
0.19200

Diff mu Y
(Debye)
-0.13700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1255.47100

IR Intesity
(km/mol)
49.56700

Eigenvectors

Diff mu X
(Debye)
-0.21400

Diff mu Y
(Debye)
1.06200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1261.14100

IR Intesity
(km/mol)
115.45100

Eigenvectors

Diff mu X
(Debye)
0.17200

Diff mu Y
(Debye)
1.64400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1278.26300

IR Intesity
(km/mol)
18.07900

Eigenvectors

Diff mu X
(Debye)
-0.65400

Diff mu Y
(Debye)
-0.01200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1292.50100

IR Intesity
(km/mol)
180.12900

Eigenvectors

Diff mu X
(Debye)
0.17900

Diff mu Y
(Debye)
2.05700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1324.75600

IR Intesity
(km/mol)
32.09200

Eigenvectors

Diff mu X
(Debye)
0.45500

Diff mu Y
(Debye)
-0.74300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1327.93000

IR Intesity
(km/mol)
59.96700

Eigenvectors

Diff mu X
(Debye)
-0.43700

Diff mu Y
(Debye)
-1.10800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1353.86800

IR Intesity
(km/mol)
25.96100

Eigenvectors

Diff mu X
(Debye)
0.16500

Diff mu Y
(Debye)
0.76600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1392.89800

IR Intesity
(km/mol)
98.19100

Eigenvectors

Diff mu X
(Debye)
1.24200

Diff mu Y
(Debye)
0.88400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1410.81400

IR Intesity
(km/mol)
81.02700

Eigenvectors

Diff mu X
(Debye)
1.34300

Diff mu Y
(Debye)
0.33900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1419.24500

IR Intesity
(km/mol)
215.14900

Eigenvectors

Diff mu X
(Debye)
-0.64400

Diff mu Y
(Debye)
2.16300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1436.26500

IR Intesity
(km/mol)
0.24600

Eigenvectors

Diff mu X
(Debye)
0.07600

Diff mu Y
(Debye)
0.00700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1437.10900

IR Intesity
(km/mol)
21.08600

Eigenvectors

Diff mu X
(Debye)
0.67300

Diff mu Y
(Debye)
0.21400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1486.82700

IR Intesity
(km/mol)
19.36600

Eigenvectors

Diff mu X
(Debye)
-0.51300

Diff mu Y
(Debye)
-0.44200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1496.42100

IR Intesity
(km/mol)
19.17000

Eigenvectors

Diff mu X
(Debye)
0.66300

Diff mu Y
(Debye)
0.12100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1499.53600

IR Intesity
(km/mol)
0.32000

Eigenvectors

Diff mu X
(Debye)
0.02900

Diff mu Y
(Debye)
0.08200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1517.02300

IR Intesity
(km/mol)
2.64800

Eigenvectors

Diff mu X
(Debye)
-0.24100

Diff mu Y
(Debye)
-0.06600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1530.30100

IR Intesity
(km/mol)
192.72300

Eigenvectors

Diff mu X
(Debye)
-0.60500

Diff mu Y
(Debye)
2.04800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1556.46600

IR Intesity
(km/mol)
94.65000

Eigenvectors

Diff mu X
(Debye)
0.78100

Diff mu Y
(Debye)
-1.27700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1559.58000

IR Intesity
(km/mol)
84.54900

Eigenvectors

Diff mu X
(Debye)
-0.89900

Diff mu Y
(Debye)
1.09200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1587.76800

IR Intesity
(km/mol)
94.90900

Eigenvectors

Diff mu X
(Debye)
1.46400

Diff mu Y
(Debye)
-0.31900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1593.39100

IR Intesity
(km/mol)
7.74700

Eigenvectors

Diff mu X
(Debye)
0.32300

Diff mu Y
(Debye)
0.28100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1604.40100

IR Intesity
(km/mol)
181.05100

Eigenvectors

Diff mu X
(Debye)
-0.47700

Diff mu Y
(Debye)
-2.01400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1612.81600

IR Intesity
(km/mol)
163.37200

Eigenvectors

Diff mu X
(Debye)
-0.47800

Diff mu Y
(Debye)
-1.90700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1631.91500

IR Intesity
(km/mol)
219.77700

Eigenvectors

Diff mu X
(Debye)
1.95400

Diff mu Y
(Debye)
1.17500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1661.64200

IR Intesity
(km/mol)
133.96500

Eigenvectors

Diff mu X
(Debye)
0.29500

Diff mu Y
(Debye)
-1.75600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3199.95900

IR Intesity
(km/mol)
0.88500

Eigenvectors

Diff mu X
(Debye)
0.14400

Diff mu Y
(Debye)
-0.01100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3214.40600

IR Intesity
(km/mol)
0.64100

Eigenvectors

Diff mu X
(Debye)
0.10000

Diff mu Y
(Debye)
-0.07200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3217.56100

IR Intesity
(km/mol)
0.26800

Eigenvectors

Diff mu X
(Debye)
0.07400

Diff mu Y
(Debye)
-0.02900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3218.16400

IR Intesity
(km/mol)
1.84000

Eigenvectors

Diff mu X
(Debye)
0.20900

Diff mu Y
(Debye)
0.00800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3218.33700

IR Intesity
(km/mol)
1.83700

Eigenvectors

Diff mu X
(Debye)
0.17100

Diff mu Y
(Debye)
-0.11900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3219.27700

IR Intesity
(km/mol)
1.99600

Eigenvectors

Diff mu X
(Debye)
0.18400

Diff mu Y
(Debye)
0.11500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3226.70700

IR Intesity
(km/mol)
2.37600

Eigenvectors

Diff mu X
(Debye)
0.22000

Diff mu Y
(Debye)
0.08800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3230.29600

IR Intesity
(km/mol)
4.22900

Eigenvectors

Diff mu X
(Debye)
0.30600

Diff mu Y
(Debye)
0.08000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3241.63300

IR Intesity
(km/mol)
0.04000

Eigenvectors

Diff mu X
(Debye)
0.02800

Diff mu Y
(Debye)
-0.01200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3247.71300

IR Intesity
(km/mol)
5.64200

Eigenvectors

Diff mu X
(Debye)
-0.07600

Diff mu Y
(Debye)
0.35700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3249.76800

IR Intesity
(km/mol)
4.16400

Eigenvectors

Diff mu X
(Debye)
-0.05900

Diff mu Y
(Debye)
0.30800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3257.17600

IR Intesity
(km/mol)
0.45100

Eigenvectors

Diff mu X
(Debye)
0.09000

Diff mu Y
(Debye)
0.05100

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