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

Energy
(eV)

-846.75870

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.02218
b
0.00564
c
0.00449

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

44.93150

0.00000

A2

Infos

# 2

53.55510

0.78270

B1

Infos

# 3

105.14600

0.00000

A2

Infos

# 4

114.34950

0.01940

A1

Infos

# 5

133.13920

2.98820

B1

Infos

# 6

184.30910

0.05300

B1

Infos

# 7

212.86820

0.00000

A2

Infos

# 8

226.71180

47.02540

B2

Infos

# 9

281.26780

4.45640

B1

Infos

# 10

298.40400

0.00000

A2

Infos

# 11

302.88620

0.08700

A1

Infos

# 12

407.43060

0.06860

A1

Infos

# 13

408.16210

36.66310

B2

Infos

# 14

411.32320

0.00000

A2

Infos

# 15

412.05930

3.63460

B1

Infos

# 16

432.70650

15.14360

B1

Infos

# 17

491.30280

51.21360

B2

Infos

# 18

507.23490

4.14830

B1

Infos

# 19

508.65690

0.00000

A2

Infos

# 20

517.14620

44.08690

B2

Infos

# 21

524.44920

0.45960

A1

Infos

# 22

543.00100

1.84170

B1

Infos

# 23

547.38680

0.00000

A2

Infos

# 24

570.39330

0.57890

A1

Infos

# 25

595.98270

24.85780

B2

Infos

# 26

653.45820

2.91210

A1

Infos

# 27

682.07680

0.00000

A2

Infos

# 28

718.96520

0.16790

A1

Infos

# 29

723.92470

3.10680

B2

Infos

# 30

735.05770

16.84100

B1

Infos

# 31

767.23570

0.00000

A2

Infos

# 32

767.49840

77.94330

B1

Infos

# 33

774.55960

3.49840

B2

Infos

# 34

789.97930

0.04690

A1

Infos

# 35

795.94700

5.68790

B1

Infos

# 36

808.91350

0.00000

A2

Infos

# 37

839.45380

60.46430

B1

Infos

# 38

852.42160

0.00000

A2

Infos

# 39

871.58220

0.18550

A1

Infos

# 40

891.63330

7.08360

B1

Infos

# 41

891.75040

22.48330

B2

Infos

# 42

892.27320

0.00000

A2

Infos

# 43

924.73930

9.21520

B1

Infos

# 44

945.14930

35.75470

B1

Infos

# 45

978.58350

0.00000

A2

Infos

# 46

980.84430

4.04290

B2

Infos

# 47

981.61930

6.25130

B1

Infos

# 48

998.54390

0.00000

A2

Infos

# 49

1002.50350

0.30030

B1

Infos

# 50

1008.01540

4.51330

A1

Infos

# 51

1014.67970

0.00000

A2

Infos

# 52

1015.09970

0.07000

B1

Infos

# 53

1047.77260

4.12200

B2

Infos

# 54

1056.45920

0.60190

A1

Infos

# 55

1114.89830

388.00040

B2

Infos

# 56

1136.26250

0.57330

A1

Infos

# 57

1155.99590

230.54170

B2

Infos

# 58

1176.16830

0.91540

A1

Infos

# 59

1190.50690

6.14520

B2

Infos

# 60

1198.24550

0.70260

A1

Infos

# 61

1204.40220

2.19510

B2

Infos

# 62

1242.08180

6.84570

A1

Infos

# 63

1247.57840

1.01250

B2

Infos

# 64

1258.55500

11.98850

A1

Infos

# 65

1260.00040

672.09040

B2

Infos

# 66

1283.10440

133.42980

B2

Infos

# 67

1297.53000

0.98630

A1

Infos

# 68

1318.73070

13.22380

B2

Infos

# 69

1335.06300

3.25630

A1

Infos

# 70

1379.73890

1067.70730

B2

Infos

# 71

1389.47200

11.23870

A1

Infos

# 72

1418.85660

215.50960

B2

Infos

# 73

1430.08830

16.35830

A1

Infos

# 74

1442.80470

29.32010

B2

Infos

# 75

1454.80820

3.17660

B2

Infos

# 76

1459.36600

0.65520

A1

Infos

# 77

1464.56130

9.55630

A1

Infos

# 78

1472.43830

3.91740

B2

Infos

# 79

1498.91710

61.95380

B2

Infos

# 80

1510.93340

13.52260

A1

Infos

# 81

1533.61740

0.15980

B2

Infos

# 82

1554.35970

8.96970

A1

Infos

# 83

1576.25800

283.06980

B2

Infos

# 84

1592.84540

65.27860

A1

Infos

# 85

1605.15340

47.88490

B2

Infos

# 86

1623.89100

54.44130

A1

Infos

# 87

1649.52240

8.05210

A1

Infos

# 88

1651.04120

121.21310

B2

Infos

# 89

3197.11150

0.70840

A1

Infos

# 90

3202.23500

0.37490

B2

Infos

# 91

3202.73480

0.01590

A1

Infos

# 92

3204.38840

0.10400

B2

Infos

# 93

3204.42860

0.02150

A1

Infos

# 94

3210.65540

0.25600

A1

Infos

# 95

3211.06570

2.37800

B2

Infos

# 96

3217.22470

3.62090

B2

Infos

# 97

3217.66900

2.18970

A1

Infos

# 98

3222.84340

1.41210

A1

Infos

# 99

3224.41160

8.80060

B2

Infos

# 100

3229.70410

3.41710

A1

Infos

# 101

3231.24610

4.62580

B2

Infos

# 102

3255.46690

2.14950

A1

Infos