Benzo[a]anthracene (C18H12)

General Molecule Info

Charge: 2

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/q+2

Electronic States

Energy
(eV)
-692.28444

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)
0.03906 b
(cm-1)
0.00854 c
(cm-1)
0.00701

Dipole Moments

 mu_x
(Debye)
0.02298 mu_y
(Debye)
-0.00245 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
66.99700

IR Intesity
(km/mol)
0.49800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.10900

Frequency
(cm-1)
70.44900

IR Intesity
(km/mol)
0.00700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.01300

Frequency
(cm-1)
149.54600

IR Intesity
(km/mol)
0.43000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.10100

Frequency
(cm-1)
168.71700

IR Intesity
(km/mol)
0.29700

Eigenvectors

Diff mu X
(Debye)
0.08300

Diff mu Y
(Debye)
-0.01400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
191.59700

IR Intesity
(km/mol)
0.83700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.14100

Frequency
(cm-1)
278.00800

IR Intesity
(km/mol)
0.74000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.13200

Frequency
(cm-1)
297.90800

IR Intesity
(km/mol)
0.38100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.09500

Frequency
(cm-1)
314.83600

IR Intesity
(km/mol)
0.67700

Eigenvectors

Diff mu X
(Debye)
-0.11200

Diff mu Y
(Debye)
0.05800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
368.06300

IR Intesity
(km/mol)
0.22100

Eigenvectors

Diff mu X
(Debye)
-0.01000

Diff mu Y
(Debye)
-0.07200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
408.05900

IR Intesity
(km/mol)
0.00300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00800

Frequency
(cm-1)
440.94200

IR Intesity
(km/mol)
2.72300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.25400

Frequency
(cm-1)
468.44700

IR Intesity
(km/mol)
1.94700

Eigenvectors

Diff mu X
(Debye)
-0.03500

Diff mu Y
(Debye)
-0.21200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
489.27200

IR Intesity
(km/mol)
9.47000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.47300

Frequency
(cm-1)
512.17600

IR Intesity
(km/mol)
0.02400

Eigenvectors

Diff mu X
(Debye)
-0.02400

Diff mu Y
(Debye)
-0.00200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
535.40200

IR Intesity
(km/mol)
1.05100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.15800

Frequency
(cm-1)
557.86300

IR Intesity
(km/mol)
0.57200

Eigenvectors

Diff mu X
(Debye)
-0.09100

Diff mu Y
(Debye)
-0.07300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
563.58900

IR Intesity
(km/mol)
4.58800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.33000

Frequency
(cm-1)
595.35800

IR Intesity
(km/mol)
1.68400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.20000

Frequency
(cm-1)
605.94300

IR Intesity
(km/mol)
4.28200

Eigenvectors

Diff mu X
(Debye)
-0.01200

Diff mu Y
(Debye)
-0.31800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
659.06700

IR Intesity
(km/mol)
2.40000

Eigenvectors

Diff mu X
(Debye)
-0.03500

Diff mu Y
(Debye)
-0.23600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
684.47000

IR Intesity
(km/mol)
3.63300

Eigenvectors

Diff mu X
(Debye)
0.12600

Diff mu Y
(Debye)
-0.26500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
718.53000

IR Intesity
(km/mol)
3.87400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.30300

Frequency
(cm-1)
750.66000

IR Intesity
(km/mol)
0.25400

Eigenvectors

Diff mu X
(Debye)
0.05100

Diff mu Y
(Debye)
-0.05800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
771.81400

IR Intesity
(km/mol)
2.18400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.22700

Frequency
(cm-1)
781.56300

IR Intesity
(km/mol)
67.46100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.26400

Frequency
(cm-1)
790.91200

IR Intesity
(km/mol)
0.12000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.05300

Frequency
(cm-1)
791.57100

IR Intesity
(km/mol)
1.17300

Eigenvectors

Diff mu X
(Debye)
-0.00600

Diff mu Y
(Debye)
0.16700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
813.42800

IR Intesity
(km/mol)
10.29200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.49400

Frequency
(cm-1)
819.04800

IR Intesity
(km/mol)
0.59700

Eigenvectors

Diff mu X
(Debye)
-0.03500

Diff mu Y
(Debye)
0.11400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
843.99300

IR Intesity
(km/mol)
20.99800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.70500

Frequency
(cm-1)
883.44900

IR Intesity
(km/mol)
0.04300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.03200

Frequency
(cm-1)
906.99300

IR Intesity
(km/mol)
0.16400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.06200

Frequency
(cm-1)
909.09700

IR Intesity
(km/mol)
2.91100

Eigenvectors

Diff mu X
(Debye)
0.09000

Diff mu Y
(Debye)
-0.24700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
921.56400

IR Intesity
(km/mol)
54.14600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.13200

Frequency
(cm-1)
943.14300

IR Intesity
(km/mol)
6.91700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.40500

Frequency
(cm-1)
948.02400

IR Intesity
(km/mol)
0.26400

Eigenvectors

Diff mu X
(Debye)
-0.07900

Diff mu Y
(Debye)
0.00700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
984.50000

IR Intesity
(km/mol)
3.31800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.28000

Frequency
(cm-1)
998.09500

IR Intesity
(km/mol)
5.50400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.36100

Frequency
(cm-1)
1017.40000

IR Intesity
(km/mol)
0.05600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.03700

Frequency
(cm-1)
1022.82700

IR Intesity
(km/mol)
0.08000

Eigenvectors

Diff mu X
(Debye)
0.00600

Diff mu Y
(Debye)
-0.04300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1030.17100

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.00300

Frequency
(cm-1)
1032.24300

IR Intesity
(km/mol)
0.00300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.00900

Frequency
(cm-1)
1052.54200

IR Intesity
(km/mol)
1.79100

Eigenvectors

Diff mu X
(Debye)
-0.07400

Diff mu Y
(Debye)
-0.19200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1083.39900

IR Intesity
(km/mol)
3.12600

Eigenvectors

Diff mu X
(Debye)
-0.15300

Diff mu Y
(Debye)
0.22500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1147.59100

IR Intesity
(km/mol)
0.28200

Eigenvectors

Diff mu X
(Debye)
-0.05600

Diff mu Y
(Debye)
-0.05900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1184.33900

IR Intesity
(km/mol)
1.47800

Eigenvectors

Diff mu X
(Debye)
-0.17200

Diff mu Y
(Debye)
-0.07400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1208.21600

IR Intesity
(km/mol)
1.66500

Eigenvectors

Diff mu X
(Debye)
0.17700

Diff mu Y
(Debye)
-0.09000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1219.31800

IR Intesity
(km/mol)
1.42700

Eigenvectors

Diff mu X
(Debye)
0.04100

Diff mu Y
(Debye)
0.17900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1230.08400

IR Intesity
(km/mol)
0.01500

Eigenvectors

Diff mu X
(Debye)
0.01500

Diff mu Y
(Debye)
-0.01100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1235.93300

IR Intesity
(km/mol)
2.81300

Eigenvectors

Diff mu X
(Debye)
0.04000

Diff mu Y
(Debye)
0.25500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1257.09000

IR Intesity
(km/mol)
0.92500

Eigenvectors

Diff mu X
(Debye)
0.12000

Diff mu Y
(Debye)
-0.08700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1276.92300

IR Intesity
(km/mol)
2.30600

Eigenvectors

Diff mu X
(Debye)
-0.21500

Diff mu Y
(Debye)
0.09100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1296.84900

IR Intesity
(km/mol)
7.55500

Eigenvectors

Diff mu X
(Debye)
0.41200

Diff mu Y
(Debye)
0.09400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1321.96200

IR Intesity
(km/mol)
1.01100

Eigenvectors

Diff mu X
(Debye)
-0.13500

Diff mu Y
(Debye)
0.07500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1345.60000

IR Intesity
(km/mol)
2.44100

Eigenvectors

Diff mu X
(Debye)
-0.18500

Diff mu Y
(Debye)
0.15400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1355.84200

IR Intesity
(km/mol)
1.19800

Eigenvectors

Diff mu X
(Debye)
0.16200

Diff mu Y
(Debye)
0.04700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1374.65200

IR Intesity
(km/mol)
1.04700

Eigenvectors

Diff mu X
(Debye)
0.13600

Diff mu Y
(Debye)
0.07800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1397.25400

IR Intesity
(km/mol)
4.22200

Eigenvectors

Diff mu X
(Debye)
-0.28000

Diff mu Y
(Debye)
-0.14700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1412.18600

IR Intesity
(km/mol)
2.30800

Eigenvectors

Diff mu X
(Debye)
0.04200

Diff mu Y
(Debye)
0.23000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1441.95600

IR Intesity
(km/mol)
0.02200

Eigenvectors

Diff mu X
(Debye)
0.01600

Diff mu Y
(Debye)
0.01500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1477.72700

IR Intesity
(km/mol)
1.22600

Eigenvectors

Diff mu X
(Debye)
0.12500

Diff mu Y
(Debye)
0.11600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1481.01000

IR Intesity
(km/mol)
0.88600

Eigenvectors

Diff mu X
(Debye)
-0.14500

Diff mu Y
(Debye)
-0.00400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1506.31700

IR Intesity
(km/mol)
0.28600

Eigenvectors

Diff mu X
(Debye)
-0.06200

Diff mu Y
(Debye)
-0.05400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1521.25100

IR Intesity
(km/mol)
5.93900

Eigenvectors

Diff mu X
(Debye)
-0.02900

Diff mu Y
(Debye)
0.37400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1544.59800

IR Intesity
(km/mol)
3.52400

Eigenvectors

Diff mu X
(Debye)
0.18100

Diff mu Y
(Debye)
0.22500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1560.97000

IR Intesity
(km/mol)
18.79000

Eigenvectors

Diff mu X
(Debye)
-0.26800

Diff mu Y
(Debye)
0.61100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1607.78900

IR Intesity
(km/mol)
2.16900

Eigenvectors

Diff mu X
(Debye)
0.14900

Diff mu Y
(Debye)
0.17000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1613.43600

IR Intesity
(km/mol)
0.03500

Eigenvectors

Diff mu X
(Debye)
0.02800

Diff mu Y
(Debye)
0.00900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1652.52600

IR Intesity
(km/mol)
0.37300

Eigenvectors

Diff mu X
(Debye)
0.05100

Diff mu Y
(Debye)
-0.07900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1668.73600

IR Intesity
(km/mol)
1.24300

Eigenvectors

Diff mu X
(Debye)
0.16700

Diff mu Y
(Debye)
0.03700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1682.30300

IR Intesity
(km/mol)
1.08000

Eigenvectors

Diff mu X
(Debye)
0.15200

Diff mu Y
(Debye)
0.05100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1689.08700

IR Intesity
(km/mol)
3.08900

Eigenvectors

Diff mu X
(Debye)
0.26300

Diff mu Y
(Debye)
-0.06400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3173.16800

IR Intesity
(km/mol)
4.76500

Eigenvectors

Diff mu X
(Debye)
-0.32700

Diff mu Y
(Debye)
0.07600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3176.22000

IR Intesity
(km/mol)
2.09700

Eigenvectors

Diff mu X
(Debye)
0.21500

Diff mu Y
(Debye)
-0.05700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3177.33800

IR Intesity
(km/mol)
10.19600

Eigenvectors

Diff mu X
(Debye)
-0.48100

Diff mu Y
(Debye)
0.10100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3179.52400

IR Intesity
(km/mol)
3.62800

Eigenvectors

Diff mu X
(Debye)
-0.13000

Diff mu Y
(Debye)
-0.26300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3181.81900

IR Intesity
(km/mol)
1.81600

Eigenvectors

Diff mu X
(Debye)
-0.19100

Diff mu Y
(Debye)
0.08100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3189.80500

IR Intesity
(km/mol)
8.97900

Eigenvectors

Diff mu X
(Debye)
-0.46000

Diff mu Y
(Debye)
-0.02300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3197.39400

IR Intesity
(km/mol)
15.47300

Eigenvectors

Diff mu X
(Debye)
-0.58700

Diff mu Y
(Debye)
0.14700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3198.56400

IR Intesity
(km/mol)
59.61300

Eigenvectors

Diff mu X
(Debye)
-1.18800

Diff mu Y
(Debye)
-0.00700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3199.81900

IR Intesity
(km/mol)
19.25100

Eigenvectors

Diff mu X
(Debye)
-0.18700

Diff mu Y
(Debye)
-0.64900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3210.04000

IR Intesity
(km/mol)
34.14200

Eigenvectors

Diff mu X
(Debye)
-0.14100

Diff mu Y
(Debye)
-0.88800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3213.63000

IR Intesity
(km/mol)
55.40800

Eigenvectors

Diff mu X
(Debye)
-0.18100

Diff mu Y
(Debye)
-1.13100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3223.63900

IR Intesity
(km/mol)
29.22400

Eigenvectors

Diff mu X
(Debye)
-0.77500

Diff mu Y
(Debye)
0.30200

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