Benzo[a]anthracene (C18H12)

General Molecule Info

Charge: 0

Inchi:1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H

Electronic States

Energy
(eV)
-692.03603

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)
0.03932 b
(cm-1)
0.00852 c
(cm-1)
0.00700

Dipole Moments

 mu_x
(Debye)
0.12919 mu_y
(Debye)
-0.56125 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
66.73900

IR Intesity
(km/mol)
1.03000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.15600

Frequency
(cm-1)
72.22400

IR Intesity
(km/mol)
0.09900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.04800

Frequency
(cm-1)
144.14300

IR Intesity
(km/mol)
0.51000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.11000

Frequency
(cm-1)
165.00800

IR Intesity
(km/mol)
3.60700

Eigenvectors

Diff mu X
(Debye)
-0.19400

Diff mu Y
(Debye)
0.21800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
188.91000

IR Intesity
(km/mol)
1.94100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.21400

Frequency
(cm-1)
267.33400

IR Intesity
(km/mol)
0.74900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.13300

Frequency
(cm-1)
292.15500

IR Intesity
(km/mol)
0.97400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.15200

Frequency
(cm-1)
298.20600

IR Intesity
(km/mol)
0.63900

Eigenvectors

Diff mu X
(Debye)
0.12000

Diff mu Y
(Debye)
-0.02500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
358.62800

IR Intesity
(km/mol)
0.24000

Eigenvectors

Diff mu X
(Debye)
-0.03500

Diff mu Y
(Debye)
0.06700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
405.30400

IR Intesity
(km/mol)
1.53300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.19000

Frequency
(cm-1)
432.56100

IR Intesity
(km/mol)
5.83700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.37200

Frequency
(cm-1)
459.84400

IR Intesity
(km/mol)
12.56800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.54500

Frequency
(cm-1)
463.54300

IR Intesity
(km/mol)
0.43700

Eigenvectors

Diff mu X
(Debye)
0.03500

Diff mu Y
(Debye)
-0.09600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
508.96400

IR Intesity
(km/mol)
1.35800

Eigenvectors

Diff mu X
(Debye)
0.16600

Diff mu Y
(Debye)
0.06700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
516.97000

IR Intesity
(km/mol)
0.71000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.13000

Frequency
(cm-1)
538.67600

IR Intesity
(km/mol)
5.13200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.34800

Frequency
(cm-1)
545.38800

IR Intesity
(km/mol)
10.79200

Eigenvectors

Diff mu X
(Debye)
-0.10500

Diff mu Y
(Debye)
-0.49400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
564.12100

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)
605.03200

IR Intesity
(km/mol)
0.94900

Eigenvectors

Diff mu X
(Debye)
0.10000

Diff mu Y
(Debye)
0.11200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
653.12500

IR Intesity
(km/mol)
5.20400

Eigenvectors

Diff mu X
(Debye)
-0.27600

Diff mu Y
(Debye)
-0.21700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
684.96600

IR Intesity
(km/mol)
1.37800

Eigenvectors

Diff mu X
(Debye)
-0.11400

Diff mu Y
(Debye)
0.14000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
710.02400

IR Intesity
(km/mol)
3.58900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.29100

Frequency
(cm-1)
745.16300

IR Intesity
(km/mol)
1.63000

Eigenvectors

Diff mu X
(Debye)
0.10900

Diff mu Y
(Debye)
0.16400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
771.43000

IR Intesity
(km/mol)
2.80500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.25800

Frequency
(cm-1)
787.97500

IR Intesity
(km/mol)
4.09300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.31100

Frequency
(cm-1)
790.07100

IR Intesity
(km/mol)
58.71900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.17900

Frequency
(cm-1)
803.70900

IR Intesity
(km/mol)
24.76000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.76500

Frequency
(cm-1)
804.68400

IR Intesity
(km/mol)
16.74800

Eigenvectors

Diff mu X
(Debye)
0.32200

Diff mu Y
(Debye)
0.54100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
831.73800

IR Intesity
(km/mol)
39.61600

Eigenvectors

Diff mu X
(Debye)
0.09000

Diff mu Y
(Debye)
0.96400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
864.80300

IR Intesity
(km/mol)
25.59100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.77800

Frequency
(cm-1)
905.53600

IR Intesity
(km/mol)
0.97500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.15200

Frequency
(cm-1)
916.31200

IR Intesity
(km/mol)
1.15300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.16500

Frequency
(cm-1)
916.36000

IR Intesity
(km/mol)
2.69500

Eigenvectors

Diff mu X
(Debye)
0.12800

Diff mu Y
(Debye)
-0.21800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
948.46800

IR Intesity
(km/mol)
4.54600

Eigenvectors

Diff mu X
(Debye)
-0.26200

Diff mu Y
(Debye)
-0.19700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
949.31600

IR Intesity
(km/mol)
36.99500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.93600

Frequency
(cm-1)
965.01600

IR Intesity
(km/mol)
4.08900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.31100

Frequency
(cm-1)
1010.99500

IR Intesity
(km/mol)
1.24600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.17200

Frequency
(cm-1)
1019.90100

IR Intesity
(km/mol)
5.54900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.36200

Frequency
(cm-1)
1025.17800

IR Intesity
(km/mol)
13.57600

Eigenvectors

Diff mu X
(Debye)
-0.56500

Diff mu Y
(Debye)
-0.04100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1035.71900

IR Intesity
(km/mol)
0.27700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.08100

Frequency
(cm-1)
1058.89500

IR Intesity
(km/mol)
0.00800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.01400

Frequency
(cm-1)
1061.04400

IR Intesity
(km/mol)
0.03700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.02900

Frequency
(cm-1)
1070.09100

IR Intesity
(km/mol)
3.89500

Eigenvectors

Diff mu X
(Debye)
0.18500

Diff mu Y
(Debye)
0.24100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1086.36200

IR Intesity
(km/mol)
12.78100

Eigenvectors

Diff mu X
(Debye)
-0.53400

Diff mu Y
(Debye)
0.13100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1157.62400

IR Intesity
(km/mol)
50.35200

Eigenvectors

Diff mu X
(Debye)
0.48600

Diff mu Y
(Debye)
0.97800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1187.22300

IR Intesity
(km/mol)
42.20700

Eigenvectors

Diff mu X
(Debye)
0.48000

Diff mu Y
(Debye)
-0.87700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1204.97800

IR Intesity
(km/mol)
79.70600

Eigenvectors

Diff mu X
(Debye)
0.47900

Diff mu Y
(Debye)
1.28700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1234.37500

IR Intesity
(km/mol)
25.44100

Eigenvectors

Diff mu X
(Debye)
-0.26200

Diff mu Y
(Debye)
-0.73000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1236.20400

IR Intesity
(km/mol)
32.94100

Eigenvectors

Diff mu X
(Debye)
-0.36100

Diff mu Y
(Debye)
0.80600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1250.68300

IR Intesity
(km/mol)
61.35100

Eigenvectors

Diff mu X
(Debye)
0.01500

Diff mu Y
(Debye)
1.20500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1264.95700

IR Intesity
(km/mol)
6.47200

Eigenvectors

Diff mu X
(Debye)
-0.27700

Diff mu Y
(Debye)
-0.27700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1289.69800

IR Intesity
(km/mol)
165.76600

Eigenvectors

Diff mu X
(Debye)
-1.12000

Diff mu Y
(Debye)
-1.63300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1298.55000

IR Intesity
(km/mol)
158.30400

Eigenvectors

Diff mu X
(Debye)
0.61700

Diff mu Y
(Debye)
1.83500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1325.60600

IR Intesity
(km/mol)
1.83900

Eigenvectors

Diff mu X
(Debye)
-0.19500

Diff mu Y
(Debye)
-0.07400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1345.68200

IR Intesity
(km/mol)
22.84200

Eigenvectors

Diff mu X
(Debye)
-0.50700

Diff mu Y
(Debye)
0.53300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1362.44500

IR Intesity
(km/mol)
38.65100

Eigenvectors

Diff mu X
(Debye)
0.23100

Diff mu Y
(Debye)
-0.92800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1378.82800

IR Intesity
(km/mol)
11.54300

Eigenvectors

Diff mu X
(Debye)
-0.41000

Diff mu Y
(Debye)
-0.32400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1397.85500

IR Intesity
(km/mol)
548.63500

Eigenvectors

Diff mu X
(Debye)
-0.18900

Diff mu Y
(Debye)
-3.59800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1416.37800

IR Intesity
(km/mol)
26.79300

Eigenvectors

Diff mu X
(Debye)
0.62100

Diff mu Y
(Debye)
0.49900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1431.54000

IR Intesity
(km/mol)
192.10000

Eigenvectors

Diff mu X
(Debye)
0.68900

Diff mu Y
(Debye)
2.01800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1483.98600

IR Intesity
(km/mol)
0.04300

Eigenvectors

Diff mu X
(Debye)
-0.00400

Diff mu Y
(Debye)
-0.03200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1489.70600

IR Intesity
(km/mol)
6.30900

Eigenvectors

Diff mu X
(Debye)
0.26500

Diff mu Y
(Debye)
0.28200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1500.60700

IR Intesity
(km/mol)
18.61800

Eigenvectors

Diff mu X
(Debye)
-0.61400

Diff mu Y
(Debye)
-0.25100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1520.68800

IR Intesity
(km/mol)
13.00800

Eigenvectors

Diff mu X
(Debye)
-0.41400

Diff mu Y
(Debye)
-0.36900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1547.69300

IR Intesity
(km/mol)
165.14400

Eigenvectors

Diff mu X
(Debye)
0.49900

Diff mu Y
(Debye)
1.91300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1560.00100

IR Intesity
(km/mol)
79.67600

Eigenvectors

Diff mu X
(Debye)
-0.88100

Diff mu Y
(Debye)
-1.05300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1571.03000

IR Intesity
(km/mol)
56.84800

Eigenvectors

Diff mu X
(Debye)
0.79300

Diff mu Y
(Debye)
-0.84600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1594.90900

IR Intesity
(km/mol)
55.77100

Eigenvectors

Diff mu X
(Debye)
-0.24600

Diff mu Y
(Debye)
-1.12200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1604.19900

IR Intesity
(km/mol)
52.01000

Eigenvectors

Diff mu X
(Debye)
-0.23000

Diff mu Y
(Debye)
-1.08500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1618.80400

IR Intesity
(km/mol)
16.02000

Eigenvectors

Diff mu X
(Debye)
-0.46300

Diff mu Y
(Debye)
-0.40600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1627.30000

IR Intesity
(km/mol)
104.26000

Eigenvectors

Diff mu X
(Debye)
1.34900

Diff mu Y
(Debye)
0.80600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1660.48600

IR Intesity
(km/mol)
34.66100

Eigenvectors

Diff mu X
(Debye)
-0.46400

Diff mu Y
(Debye)
0.77800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3193.51700

IR Intesity
(km/mol)
1.25400

Eigenvectors

Diff mu X
(Debye)
-0.05800

Diff mu Y
(Debye)
-0.16200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3197.41200

IR Intesity
(km/mol)
3.57500

Eigenvectors

Diff mu X
(Debye)
0.29100

Diff mu Y
(Debye)
-0.00400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3201.13200

IR Intesity
(km/mol)
1.60200

Eigenvectors

Diff mu X
(Debye)
0.17500

Diff mu Y
(Debye)
-0.08600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3203.76800

IR Intesity
(km/mol)
0.54100

Eigenvectors

Diff mu X
(Debye)
-0.09800

Diff mu Y
(Debye)
0.05700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3207.64200

IR Intesity
(km/mol)
15.10300

Eigenvectors

Diff mu X
(Debye)
-0.17000

Diff mu Y
(Debye)
-0.57300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3209.21000

IR Intesity
(km/mol)
15.08600

Eigenvectors

Diff mu X
(Debye)
0.31700

Diff mu Y
(Debye)
-0.50600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3218.23000

IR Intesity
(km/mol)
20.13500

Eigenvectors

Diff mu X
(Debye)
-0.16000

Diff mu Y
(Debye)
-0.67200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3226.61700

IR Intesity
(km/mol)
26.28400

Eigenvectors

Diff mu X
(Debye)
-0.37900

Diff mu Y
(Debye)
-0.69100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3230.57200

IR Intesity
(km/mol)
9.70500

Eigenvectors

Diff mu X
(Debye)
0.47800

Diff mu Y
(Debye)
-0.03600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3239.13700

IR Intesity
(km/mol)
4.08300

Eigenvectors

Diff mu X
(Debye)
-0.29000

Diff mu Y
(Debye)
-0.11200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3246.06700

IR Intesity
(km/mol)
0.31600

Eigenvectors

Diff mu X
(Debye)
0.06200

Diff mu Y
(Debye)
-0.06000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3263.97000

IR Intesity
(km/mol)
331.06900

Eigenvectors

Diff mu X
(Debye)
2.05700

Diff mu Y
(Debye)
1.89900

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