Loading...
Dibenzo[a,j]anthracene- (C22H14-)
Electronic States :

Energy
(eV)

-847.02783

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.02202
b
0.00560
c
0.00446

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

44.21570

0.00000

A2

Infos

# 2

58.07380

0.52740

B1

Infos

# 3

113.29290

0.00000

A2

Infos

# 4

114.27650

1.16150

A1

Infos

# 5

125.43700

1.29030

B1

Infos

# 6

175.46190

0.04590

B1

Infos

# 7

219.36280

0.00000

A2

Infos

# 8

247.39820

0.43990

B2

Infos

# 9

277.30250

2.55770

B1

Infos

# 10

302.22600

2.16030

A1

Infos

# 11

321.05280

0.00000

A2

Infos

# 12

381.23070

0.20300

B1

Infos

# 13

402.72750

0.19350

A1

Infos

# 14

421.10240

0.00000

A2

Infos

# 15

422.07570

42.43040

B2

Infos

# 16

436.86200

18.81070

B1

Infos

# 17

497.51480

3.36420

B2

Infos

# 18

510.77560

1.87000

B1

Infos

# 19

523.94060

0.16230

A1

Infos

# 20

525.70790

0.64630

B2

Infos

# 21

530.18180

0.00000

A2

Infos

# 22

563.03270

0.00000

A2

Infos

# 23

571.34120

4.40090

B1

Infos

# 24

571.85980

0.61030

A1

Infos

# 25

599.61540

63.15970

B2

Infos

# 26

651.22790

0.79380

A1

Infos

# 27

681.74100

0.00000

A2

Infos

# 28

715.12350

0.14300

A1

Infos

# 29

715.49420

0.02960

B1

Infos

# 30

724.55780

90.45540

B2

Infos

# 31

728.16720

77.48470

B1

Infos

# 32

730.61550

0.00000

A2

Infos

# 33

745.93570

38.52790

B1

Infos

# 34

747.68590

68.00490

B2

Infos

# 35

761.77780

21.22900

B1

Infos

# 36

781.08720

0.05720

A1

Infos

# 37

783.05810

0.00000

A2

Infos

# 38

806.23620

85.98810

B1

Infos

# 39

810.73450

0.00000

A2

Infos

# 40

844.13750

45.59420

B1

Infos

# 41

847.49910

0.00000

A2

Infos

# 42

866.66070

1.29540

A1

Infos

# 43

870.94370

5.00780

B1

Infos

# 44

880.51320

63.01860

B2

Infos

# 45

905.61810

0.00000

A2

Infos

# 46

913.08460

6.36220

B1

Infos

# 47

934.06470

0.00000

A2

Infos

# 48

935.44470

8.05150

B1

Infos

# 49

945.10110

0.00000

A2

Infos

# 50

946.40920

0.02810

B1

Infos

# 51

973.21800

38.29200

B2

Infos

# 52

988.38080

172.95820

B2

Infos

# 53

1000.38280

4.60190

A1

Infos

# 54

1041.44260

33.65930

A1

Infos

# 55

1042.92160

255.40730

B2

Infos

# 56

1116.07590

17.83560

A1

Infos

# 57

1120.70570

0.00440

B2

Infos

# 58

1153.78320

12.07520

A1

Infos

# 59

1156.67730

1.74340

B2

Infos

# 60

1167.47490

27.48740

B2

Infos

# 61

1171.75630

0.93510

A1

Infos

# 62

1227.03810

15.62540

A1

Infos

# 63

1237.73590

232.45850

B2

Infos

# 64

1239.77630

3.38390

B2

Infos

# 65

1244.59240

1.53990

A1

Infos

# 66

1259.98630

29.07310

B2

Infos

# 67

1278.34670

5.46910

A1

Infos

# 68

1295.67620

0.06340

B2

Infos

# 69

1315.81310

2.67480

A1

Infos

# 70

1349.83700

623.01560

B2

Infos

# 71

1369.90060

0.65870

A1

Infos

# 72

1396.07710

225.04380

B2

Infos

# 73

1413.87880

1.08330

A1

Infos

# 74

1415.47320

439.54950

B2

Infos

# 75

1426.22090

16.38520

A1

Infos

# 76

1432.79990

20.70950

B2

Infos

# 77

1447.29980

16.79130

A1

Infos

# 78

1467.37110

34.15430

B2

Infos

# 79

1478.87100

1.86910

B2

Infos

# 80

1488.47240

0.07870

A1

Infos

# 81

1520.60440

0.11960

B2

Infos

# 82

1536.89260

17.63360

A1

Infos

# 83

1561.42370

333.97680

B2

Infos

# 84

1586.72560

36.66170

A1

Infos

# 85

1595.22690

8.99280

B2

Infos

# 86

1603.57770

27.77270

A1

Infos

# 87

1625.07590

1.38120

A1

Infos

# 88

1631.70390

33.72240

B2

Infos

# 89

3147.85610

3.79350

A1

Infos

# 90

3148.32510

0.10260

B2

Infos

# 91

3150.23510

0.13900

A1

Infos

# 92

3150.63150

23.94270

B2

Infos

# 93

3157.40140

20.62250

A1

Infos

# 94

3164.83820

52.84830

B2

Infos

# 95

3164.96650

14.10620

A1

Infos

# 96

3172.95240

30.75340

B2

Infos

# 97

3174.08410

102.80180

A1

Infos

# 98

3183.17730

5.26710

A1

Infos

# 99

3183.54980

111.91370

B2

Infos

# 100

3198.82490

34.82520

A1

Infos

# 101

3203.13480

10.12600

B2

Infos

# 102

3230.45920

18.20910

A1

Infos