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)
-692.28642

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)
0.03906 b
(cm-1)
0.00844 c
(cm-1)
0.00694

Dipole Moments

 mu_x
(Debye)
-0.13629 mu_y
(Debye)
0.70909 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
66.20100

IR Intesity
(km/mol)
0.09400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.04700

Frequency
(cm-1)
72.56100

IR Intesity
(km/mol)
0.14300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.05800

Frequency
(cm-1)
146.47800

IR Intesity
(km/mol)
0.30900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.08600

Frequency
(cm-1)
164.77800

IR Intesity
(km/mol)
0.09600

Eigenvectors

Diff mu X
(Debye)
-0.04300

Diff mu Y
(Debye)
0.02000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
190.22800

IR Intesity
(km/mol)
0.11500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.05200

Frequency
(cm-1)
272.20900

IR Intesity
(km/mol)
0.21500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.07100

Frequency
(cm-1)
292.73300

IR Intesity
(km/mol)
0.23700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.07500

Frequency
(cm-1)
293.86100

IR Intesity
(km/mol)
1.26900

Eigenvectors

Diff mu X
(Debye)
-0.08000

Diff mu Y
(Debye)
-0.15400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
360.34000

IR Intesity
(km/mol)
0.03700

Eigenvectors

Diff mu X
(Debye)
-0.02800

Diff mu Y
(Debye)
0.01000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
377.26000

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)
436.11400

IR Intesity
(km/mol)
3.79900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.30000

Frequency
(cm-1)
466.51100

IR Intesity
(km/mol)
5.87100

Eigenvectors

Diff mu X
(Debye)
0.01200

Diff mu Y
(Debye)
-0.37300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
476.57700

IR Intesity
(km/mol)
2.87800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.26100

Frequency
(cm-1)
504.21800

IR Intesity
(km/mol)
9.53300

Eigenvectors

Diff mu X
(Debye)
-0.20100

Diff mu Y
(Debye)
-0.43000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
532.69000

IR Intesity
(km/mol)
0.87700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.14400

Frequency
(cm-1)
551.47700

IR Intesity
(km/mol)
2.85500

Eigenvectors

Diff mu X
(Debye)
-0.08100

Diff mu Y
(Debye)
0.24700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
560.21900

IR Intesity
(km/mol)
3.18800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.27500

Frequency
(cm-1)
584.75800

IR Intesity
(km/mol)
0.34800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.09100

Frequency
(cm-1)
601.44300

IR Intesity
(km/mol)
8.18800

Eigenvectors

Diff mu X
(Debye)
0.06600

Diff mu Y
(Debye)
0.43500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
651.69800

IR Intesity
(km/mol)
2.01400

Eigenvectors

Diff mu X
(Debye)
-0.17700

Diff mu Y
(Debye)
-0.12800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
683.78900

IR Intesity
(km/mol)
1.92100

Eigenvectors

Diff mu X
(Debye)
-0.17200

Diff mu Y
(Debye)
0.12600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
700.90500

IR Intesity
(km/mol)
3.36700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.28200

Frequency
(cm-1)
727.47200

IR Intesity
(km/mol)
16.41800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.62300

Frequency
(cm-1)
739.99900

IR Intesity
(km/mol)
7.57900

Eigenvectors

Diff mu X
(Debye)
0.04900

Diff mu Y
(Debye)
0.42100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
744.34600

IR Intesity
(km/mol)
18.74400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.66600

Frequency
(cm-1)
759.73600

IR Intesity
(km/mol)
8.76500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.45500

Frequency
(cm-1)
772.88300

IR Intesity
(km/mol)
17.67100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.64700

Frequency
(cm-1)
782.87700

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)
795.59400

IR Intesity
(km/mol)
5.99000

Eigenvectors

Diff mu X
(Debye)
0.21100

Diff mu Y
(Debye)
-0.31200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
813.50800

IR Intesity
(km/mol)
62.10500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.21200

Frequency
(cm-1)
813.68700

IR Intesity
(km/mol)
21.18900

Eigenvectors

Diff mu X
(Debye)
-0.09500

Diff mu Y
(Debye)
-0.70200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
822.28700

IR Intesity
(km/mol)
32.98600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.88400

Frequency
(cm-1)
862.15300

IR Intesity
(km/mol)
2.54000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.24500

Frequency
(cm-1)
864.69800

IR Intesity
(km/mol)
5.73000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.36800

Frequency
(cm-1)
889.79700

IR Intesity
(km/mol)
11.75100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.52700

Frequency
(cm-1)
907.91800

IR Intesity
(km/mol)
11.84400

Eigenvectors

Diff mu X
(Debye)
-0.28700

Diff mu Y
(Debye)
-0.44500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
923.59900

IR Intesity
(km/mol)
1.89000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.21200

Frequency
(cm-1)
940.62700

IR Intesity
(km/mol)
2.85500

Eigenvectors

Diff mu X
(Debye)
0.01100

Diff mu Y
(Debye)
0.26000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
947.62000

IR Intesity
(km/mol)
0.13300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.05600

Frequency
(cm-1)
950.67800

IR Intesity
(km/mol)
2.98900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.26600

Frequency
(cm-1)
978.53900

IR Intesity
(km/mol)
0.02400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.02400

Frequency
(cm-1)
1015.29600

IR Intesity
(km/mol)
2.59900

Eigenvectors

Diff mu X
(Debye)
0.15900

Diff mu Y
(Debye)
0.19000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1072.92500

IR Intesity
(km/mol)
8.22300

Eigenvectors

Diff mu X
(Debye)
0.01000

Diff mu Y
(Debye)
-0.44100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1078.10700

IR Intesity
(km/mol)
4.64300

Eigenvectors

Diff mu X
(Debye)
0.08800

Diff mu Y
(Debye)
-0.32000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1136.05700

IR Intesity
(km/mol)
6.17900

Eigenvectors

Diff mu X
(Debye)
-0.00900

Diff mu Y
(Debye)
0.38200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1170.32200

IR Intesity
(km/mol)
3.44700

Eigenvectors

Diff mu X
(Debye)
-0.06600

Diff mu Y
(Debye)
-0.27800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1185.30200

IR Intesity
(km/mol)
27.98400

Eigenvectors

Diff mu X
(Debye)
-0.81300

Diff mu Y
(Debye)
0.04000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1209.36500

IR Intesity
(km/mol)
26.08500

Eigenvectors

Diff mu X
(Debye)
-0.49500

Diff mu Y
(Debye)
-0.61000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1210.37800

IR Intesity
(km/mol)
5.26500

Eigenvectors

Diff mu X
(Debye)
-0.35300

Diff mu Y
(Debye)
0.00800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1215.89300

IR Intesity
(km/mol)
12.71000

Eigenvectors

Diff mu X
(Debye)
0.33900

Diff mu Y
(Debye)
0.43100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1256.74600

IR Intesity
(km/mol)
5.12300

Eigenvectors

Diff mu X
(Debye)
0.34700

Diff mu Y
(Debye)
0.03100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1278.36500

IR Intesity
(km/mol)
49.69000

Eigenvectors

Diff mu X
(Debye)
-0.46000

Diff mu Y
(Debye)
0.98200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1281.65100

IR Intesity
(km/mol)
66.48800

Eigenvectors

Diff mu X
(Debye)
-0.24400

Diff mu Y
(Debye)
-1.23000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1309.14700

IR Intesity
(km/mol)
3.17400

Eigenvectors

Diff mu X
(Debye)
-0.17100

Diff mu Y
(Debye)
0.21400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1326.90800

IR Intesity
(km/mol)
44.14000

Eigenvectors

Diff mu X
(Debye)
-0.84900

Diff mu Y
(Debye)
-0.57000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1342.71800

IR Intesity
(km/mol)
41.45600

Eigenvectors

Diff mu X
(Debye)
-0.78000

Diff mu Y
(Debye)
-0.61100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1354.61200

IR Intesity
(km/mol)
10.28200

Eigenvectors

Diff mu X
(Debye)
-0.27700

Diff mu Y
(Debye)
-0.40800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1376.95200

IR Intesity
(km/mol)
789.49800

Eigenvectors

Diff mu X
(Debye)
0.77400

Diff mu Y
(Debye)
4.25300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1402.39100

IR Intesity
(km/mol)
5.26100

Eigenvectors

Diff mu X
(Debye)
0.04500

Diff mu Y
(Debye)
-0.35000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1413.45600

IR Intesity
(km/mol)
41.34500

Eigenvectors

Diff mu X
(Debye)
-0.50600

Diff mu Y
(Debye)
-0.85000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1453.60800

IR Intesity
(km/mol)
35.75400

Eigenvectors

Diff mu X
(Debye)
-0.32600

Diff mu Y
(Debye)
0.86000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1464.71300

IR Intesity
(km/mol)
46.40600

Eigenvectors

Diff mu X
(Debye)
0.31400

Diff mu Y
(Debye)
-1.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1479.17100

IR Intesity
(km/mol)
32.57600

Eigenvectors

Diff mu X
(Debye)
0.87700

Diff mu Y
(Debye)
-0.03300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1512.58300

IR Intesity
(km/mol)
13.77900

Eigenvectors

Diff mu X
(Debye)
-0.56800

Diff mu Y
(Debye)
-0.06300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1517.83100

IR Intesity
(km/mol)
23.79900

Eigenvectors

Diff mu X
(Debye)
-0.31100

Diff mu Y
(Debye)
-0.68300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1541.34300

IR Intesity
(km/mol)
0.19400

Eigenvectors

Diff mu X
(Debye)
0.03300

Diff mu Y
(Debye)
-0.05900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1546.99700

IR Intesity
(km/mol)
16.29300

Eigenvectors

Diff mu X
(Debye)
-0.21500

Diff mu Y
(Debye)
0.58200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1575.26500

IR Intesity
(km/mol)
223.45900

Eigenvectors

Diff mu X
(Debye)
-0.03500

Diff mu Y
(Debye)
-2.29900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1590.10800

IR Intesity
(km/mol)
55.65000

Eigenvectors

Diff mu X
(Debye)
-0.36500

Diff mu Y
(Debye)
-1.08800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1601.82000

IR Intesity
(km/mol)
9.35900

Eigenvectors

Diff mu X
(Debye)
0.21300

Diff mu Y
(Debye)
0.42000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1616.50200

IR Intesity
(km/mol)
24.95300

Eigenvectors

Diff mu X
(Debye)
0.37400

Diff mu Y
(Debye)
0.67100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1644.59900

IR Intesity
(km/mol)
41.42900

Eigenvectors

Diff mu X
(Debye)
0.00400

Diff mu Y
(Debye)
0.99000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3121.35800

IR Intesity
(km/mol)
1.65100

Eigenvectors

Diff mu X
(Debye)
0.16300

Diff mu Y
(Debye)
-0.11200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3124.63300

IR Intesity
(km/mol)
8.61300

Eigenvectors

Diff mu X
(Debye)
-0.27200

Diff mu Y
(Debye)
-0.36000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3130.51600

IR Intesity
(km/mol)
5.87000

Eigenvectors

Diff mu X
(Debye)
0.32400

Diff mu Y
(Debye)
0.18400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3132.93100

IR Intesity
(km/mol)
28.65000

Eigenvectors

Diff mu X
(Debye)
-0.18200

Diff mu Y
(Debye)
-0.80300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3139.73500

IR Intesity
(km/mol)
14.82800

Eigenvectors

Diff mu X
(Debye)
-0.20500

Diff mu Y
(Debye)
-0.55600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3148.48800

IR Intesity
(km/mol)
60.04400

Eigenvectors

Diff mu X
(Debye)
-0.46700

Diff mu Y
(Debye)
-1.09700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3154.25200

IR Intesity
(km/mol)
27.15400

Eigenvectors

Diff mu X
(Debye)
0.77600

Diff mu Y
(Debye)
0.20200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3163.33200

IR Intesity
(km/mol)
22.08100

Eigenvectors

Diff mu X
(Debye)
-0.26500

Diff mu Y
(Debye)
-0.67300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3168.27000

IR Intesity
(km/mol)
114.96200

Eigenvectors

Diff mu X
(Debye)
-0.50500

Diff mu Y
(Debye)
1.57000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3174.37400

IR Intesity
(km/mol)
34.52000

Eigenvectors

Diff mu X
(Debye)
0.17800

Diff mu Y
(Debye)
-0.88600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3181.69600

IR Intesity
(km/mol)
13.09700

Eigenvectors

Diff mu X
(Debye)
0.19200

Diff mu Y
(Debye)
-0.52300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3208.34000

IR Intesity
(km/mol)
43.51600

Eigenvectors

Diff mu X
(Debye)
-0.11500

Diff mu Y
(Debye)
1.00800

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