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Dibenzo[a,j]anthracene++ (C22H14++)
Electronic States :

Energy
(eV)

-846.36652

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.02221
b
0.00559
c
0.00447

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

39.21490

0.00000

A2

Infos

# 2

53.65970

1.62600

B1

Infos

# 3

105.19830

0.00000

A2

Infos

# 4

114.58730

0.02610

A1

Infos

# 5

119.88340

4.15030

B1

Infos

# 6

181.21550

0.39630

B1

Infos

# 7

203.57890

0.00000

A2

Infos

# 8

245.49400

6.08430

B2

Infos

# 9

268.31570

4.70000

B1

Infos

# 10

297.29540

0.98840

A1

Infos

# 11

299.22920

0.00000

A2

Infos

# 12

391.79350

0.00000

A2

Infos

# 13

402.88580

0.16160

B1

Infos

# 14

403.07480

0.10040

A1

Infos

# 15

412.17880

23.56240

B1

Infos

# 16

427.39160

2.65280

B2

Infos

# 17

476.45240

2.05330

B1

Infos

# 18

487.06260

0.00000

A2

Infos

# 19

487.15700

2.64190

B2

Infos

# 20

514.14430

0.00000

B1

Infos

# 21

515.50590

0.00000

A2

Infos

# 22

515.53180

1.58280

A1

Infos

# 23

522.46380

0.01820

B2

Infos

# 24

569.35840

1.65880

A1

Infos

# 25

576.49200

119.91000

B2

Infos

# 26

641.17230

0.94530

A1

Infos

# 27

665.65420

0.00000

A2

Infos

# 28

712.46850

3.99040

A1

Infos

# 29

718.71330

34.88290

B1

Infos

# 30

725.16850

6.93100

B2

Infos

# 31

774.06210

0.00000

A2

Infos

# 32

774.53570

0.61000

B2

Infos

# 33

775.16670

60.58090

B1

Infos

# 34

785.48720

7.47110

B1

Infos

# 35

786.09890

0.00660

A1

Infos

# 36

788.63360

0.00000

A2

Infos

# 37

844.48110

38.12110

B1

Infos

# 38

864.06840

0.00000

A2

Infos

# 39

865.18550

6.11950

A1

Infos

# 40

890.80730

0.21480

B2

Infos

# 41

901.52660

0.18360

B1

Infos

# 42

903.88250

0.00000

A2

Infos

# 43

921.49780

14.43110

B1

Infos

# 44

945.03030

35.03550

B1

Infos

# 45

978.44770

9.00210

B2

Infos

# 46

985.31840

0.00000

A2

Infos

# 47

988.92140

5.61470

B1

Infos

# 48

1000.27440

21.04980

A1

Infos

# 49

1004.35360

0.00000

A2

Infos

# 50

1008.44530

0.03690

B1

Infos

# 51

1024.75580

0.00000

A2

Infos

# 52

1024.90220

0.13220

B1

Infos

# 53

1057.04830

81.08190

B2

Infos

# 54

1067.71980

0.78310

A1

Infos

# 55

1120.79640

4.09600

B2

Infos

# 56

1127.01770

5.13960

A1

Infos

# 57

1157.37590

65.00260

B2

Infos

# 58

1161.91490

0.92920

A1

Infos

# 59

1181.27030

286.89000

B2

Infos

# 60

1201.50620

1.39900

A1

Infos

# 61

1216.74580

48.25120

B2

Infos

# 62

1235.54050

33.54510

A1

Infos

# 63

1240.35460

330.96130

B2

Infos

# 64

1270.79400

64.03550

A1

Infos

# 65

1277.40270

165.54390

B2

Infos

# 66

1291.45270

226.16060

B2

Infos

# 67

1297.62900

25.89820

A1

Infos

# 68

1311.91860

0.32470

B2

Infos

# 69

1328.45800

0.09910

A1

Infos

# 70

1392.18140

186.72320

B2

Infos

# 71

1396.62940

0.00590

A1

Infos

# 72

1409.48510

60.10970

B2

Infos

# 73

1418.91310

3.15860

A1

Infos

# 74

1451.55200

1.28900

A1

Infos

# 75

1451.55790

10.25760

B2

Infos

# 76

1464.39180

67.80290

B2

Infos

# 77

1466.95060

0.36270

A1

Infos

# 78

1484.83660

51.04670

B2

Infos

# 79

1507.99710

5.76490

A1

Infos

# 80

1520.26040

216.33870

B2

Infos

# 81

1547.83270

3.97940

B2

Infos

# 82

1559.87320

2.28330

A1

Infos

# 83

1560.80100

348.77940

B2

Infos

# 84

1560.80300

122.53310

A1

Infos

# 85

1579.45270

3.45160

A1

Infos

# 86

1596.19860

104.43920

A1

Infos

# 87

1602.19810

351.35420

B2

Infos

# 88

1633.48180

260.41060

B2

Infos

# 89

3207.04680

0.36100

A1

Infos

# 90

3210.25760

1.11210

B2

Infos

# 91

3210.87500

1.62660

A1

Infos

# 92

3213.65860

1.02570

B2

Infos

# 93

3213.67090

0.00260

A1

Infos

# 94

3220.05270

2.26880

A1

Infos

# 95

3220.46180

0.28470

B2

Infos

# 96

3221.59540

3.11110

B2

Infos

# 97

3221.93180

7.60020

A1

Infos

# 98

3230.94250

0.22180

A1

Infos

# 99

3233.34750

6.01980

B2

Infos

# 100

3237.34380

2.46000

A1

Infos

# 101

3238.15220

3.87960

B2

Infos

# 102

3257.47100

0.00430

A1

Infos