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

Energy
(eV)

-846.36132

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.02240
b
0.00558
c
0.00447

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

-298.10890

1380.67000

B2

Infos

# 2

42.47220

0.00000

A2

Infos

# 3

50.44200

1.09170

B1

Infos

# 4

98.53820

0.00000

A2

Infos

# 5

113.67170

0.00710

A1

Infos

# 6

128.59060

5.13260

B1

Infos

# 7

175.46840

0.01540

B1

Infos

# 8

206.45280

0.00000

A2

Infos

# 9

269.33250

5.17670

B1

Infos

# 10

276.16430

0.00000

A2

Infos

# 11

300.95440

0.01210

A1

Infos

# 12

309.47270

110.94630

B2

Infos

# 13

399.95010

0.00000

A2

Infos

# 14

409.72230

0.29640

A1

Infos

# 15

410.76530

10.89700

B1

Infos

# 16

415.63260

9.90800

B1

Infos

# 17

469.48330

0.00000

A2

Infos

# 18

483.29870

122.80300

B2

Infos

# 19

487.92940

5.09890

B1

Infos

# 20

497.56280

21.31190

B2

Infos

# 21

501.79010

0.22750

B1

Infos

# 22

520.25670

0.00000

A2

Infos

# 23

522.30670

0.05330

A1

Infos

# 24

567.79600

2.31130

A1

Infos

# 25

586.63270

19.56570

B2

Infos

# 26

646.18180

3.93850

A1

Infos

# 27

665.02670

75.10520

B2

Infos

# 28

667.00630

0.00000

A2

Infos

# 29

710.31630

0.75280

A1

Infos

# 30

730.32220

24.41970

B1

Infos

# 31

770.80520

18.74220

B2

Infos

# 32

772.68130

0.00000

A2

Infos

# 33

775.18910

74.79890

B1

Infos

# 34

788.20660

0.20180

A1

Infos

# 35

791.05010

1.14720

B1

Infos

# 36

798.74230

0.00000

A2

Infos

# 37

833.96010

1241.49200

B2

Infos

# 38

855.75340

53.28210

B1

Infos

# 39

864.07160

0.00000

A2

Infos

# 40

864.30160

3.44070

A1

Infos

# 41

895.60220

13.70180

B1

Infos

# 42

898.25600

0.00000

A2

Infos

# 43

898.71570

91.47810

B2

Infos

# 44

947.59610

0.06140

B1

Infos

# 45

971.54330

27.29240

B1

Infos

# 46

991.34110

0.00000

A2

Infos

# 47

993.79550

219.42750

B2

Infos

# 48

997.12980

11.12390

B1

Infos

# 49

1000.95950

19.48770

A1

Infos

# 50

1010.04400

0.00000

A2

Infos

# 51

1018.98550

0.01170

B1

Infos

# 52

1026.56620

0.00000

A2

Infos

# 53

1027.10500

0.05710

B1

Infos

# 54

1036.85570

141.40330

B2

Infos

# 55

1040.35630

5.35030

A1

Infos

# 56

1135.98920

13.04240

A1

Infos

# 57

1143.73190

12.51040

B2

Infos

# 58

1173.70250

8.12170

A1

Infos

# 59

1186.21280

17.05700

B2

Infos

# 60

1206.71960

0.67160

A1

Infos

# 61

1207.17060

26.29240

B2

Infos

# 62

1231.42550

2.10790

A1

Infos

# 63

1242.30880

263.85140

B2

Infos

# 64

1266.22520

398.28890

B2

Infos

# 65

1275.02370

11.75500

A1

Infos

# 66

1288.15170

35.52400

B2

Infos

# 67

1305.38420

0.14370

A1

Infos

# 68

1326.22950

25.52600

B2

Infos

# 69

1338.48920

1.94400

A1

Infos

# 70

1348.50160

137.94160

B2

Infos

# 71

1397.48880

30.03190

A1

Infos

# 72

1417.41320

337.67520

B2

Infos

# 73

1434.91290

8.34460

A1

Infos

# 74

1439.19460

105.36060

B2

Infos

# 75

1448.84990

13.32050

B2

Infos

# 76

1452.05080

4.79200

A1

Infos

# 77

1473.09780

75.01730

A1

Infos

# 78

1476.59910

30.90510

B2

Infos

# 79

1513.21960

106.87120

B2

Infos

# 80

1519.88000

32.84450

A1

Infos

# 81

1533.70280

19.99480

B2

Infos

# 82

1539.44290

156.90130

A1

Infos

# 83

1573.01410

43.41510

B2

Infos

# 84

1574.97660

45.53430

A1

Infos

# 85

1589.48280

239.98700

B2

Infos

# 86

1612.75570

114.40960

A1

Infos

# 87

1644.63350

455.97200

B2

Infos

# 88

1647.10580

9.76840

A1

Infos

# 89

3201.15350

1.38940

A1

Infos

# 90

3211.21950

0.00000

B2

Infos

# 91

3211.73940

1.67210

A1

Infos

# 92

3215.76340

0.05640

A1

Infos

# 93

3215.85470

1.27160

B2

Infos

# 94

3219.73510

1.35570

A1

Infos

# 95

3219.91690

2.30620

B2

Infos

# 96

3222.92940

9.08670

B2

Infos

# 97

3223.26190

10.32350

A1

Infos

# 98

3231.59530

0.31000

A1

Infos

# 99

3233.59610

3.56840

B2

Infos

# 100

3236.28440

1.47870

A1

Infos

# 101

3237.78390

2.83700

B2

Infos

# 102

3256.59120

0.01320

A1

Infos