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)

-692.28642

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

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Theoretical spectral database of polycyclic aromatic hydrocarbons