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Dibenzo[b,def]chrysene+ (C24H14+)
Electronic States :

Energy
(eV)

-923.02387

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.02515
b
0.00470
c
0.00396

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

39.33810

0.48310

AU

Infos

# 2

73.09360

0.17330

AU

Infos

# 3

97.67840

0.00000

BG

Infos

# 4

120.77880

0.00000

BG

Infos

# 5

163.10500

0.75230

BU

Infos

# 6

170.41310

6.17750

AU

Infos

# 7

233.04560

1.12090

AU

Infos

# 8

237.29880

3.16720

AU

Infos

# 9

260.64280

0.00000

AG

Infos

# 10

288.25510

0.00000

BG

Infos

# 11

299.02560

0.00000

AG

Infos

# 12

350.72800

0.00000

BG

Infos

# 13

389.16930

0.15630

AU

Infos

# 14

402.46210

1.26790

BU

Infos

# 15

416.43160

0.00000

AG

Infos

# 16

447.80180

0.00000

BG

Infos

# 17

478.01250

0.21180

BU

Infos

# 18

479.06330

13.32040

AU

Infos

# 19

497.99290

0.00000

BG

Infos

# 20

515.23760

1.38850

AU

Infos

# 21

515.81360

6.70550

BU

Infos

# 22

518.57910

0.00000

AG

Infos

# 23

542.03230

0.00000

BG

Infos

# 24

554.60380

0.00000

AG

Infos

# 25

570.14660

0.00000

BG

Infos

# 26

570.49390

16.01750

BU

Infos

# 27

642.42260

1.44650

BU

Infos

# 28

643.89670

0.00000

AG

Infos

# 29

656.81820

0.00000

AG

Infos

# 30

682.81680

6.59390

AU

Infos

# 31

700.38750

4.53020

AU

Infos

# 32

751.25890

0.00000

AG

Infos

# 33

761.55870

0.00000

BG

Infos

# 34

770.11310

0.52310

BU

Infos

# 35

772.36670

103.42530

AU

Infos

# 36

772.74850

0.00000

BG

Infos

# 37

793.01630

45.32190

AU

Infos

# 38

817.68980

4.62900

BU

Infos

# 39

844.11740

0.00000

BG

Infos

# 40

864.89550

4.42430

AU

Infos

# 41

865.07930

0.00000

BG

Infos

# 42

871.76890

0.00000

AG

Infos

# 43

887.64990

10.52530

AU

Infos

# 44

890.08150

1.10090

BU

Infos

# 45

894.73060

0.00000

BG

Infos

# 46

952.10900

0.00000

BG

Infos

# 47

954.78220

36.97290

AU

Infos

# 48

975.04100

0.00000

AG

Infos

# 49

980.90610

0.00000

BG

Infos

# 50

986.28870

13.32480

AU

Infos

# 51

997.50860

3.28850

AU

Infos

# 52

1000.95070

0.00000

BG

Infos

# 53

1014.77060

0.00000

BG

Infos

# 54

1015.19580

0.14870

AU

Infos

# 55

1022.36510

3.68370

BU

Infos

# 56

1057.07280

0.29770

BU

Infos

# 57

1059.05000

0.00000

AG

Infos

# 58

1081.75470

0.95730

BU

Infos

# 59

1128.10390

0.00000

AG

Infos

# 60

1159.45090

6.00590

BU

Infos

# 61

1167.60190

0.00000

AG

Infos

# 62

1176.52410

0.00000

AG

Infos

# 63

1191.66790

3.89160

BU

Infos

# 64

1194.02140

0.00000

AG

Infos

# 65

1208.29040

169.87670

BU

Infos

# 66

1225.11250

0.00000

AG

Infos

# 67

1230.90820

28.84240

BU

Infos

# 68

1287.12270

10.77500

BU

Infos

# 69

1288.29410

0.00000

AG

Infos

# 70

1304.66770

5.55640

BU

Infos

# 71

1313.40850

0.00000

AG

Infos

# 72

1337.10140

16.21140

BU

Infos

# 73

1345.57120

0.00000

AG

Infos

# 74

1366.68160

0.00000

AG

Infos

# 75

1396.29200

544.06350

BU

Infos

# 76

1406.01550

0.00000

AG

Infos

# 77

1409.15820

35.27840

BU

Infos

# 78

1429.77620

0.00000

AG

Infos

# 79

1451.86610

64.52340

BU

Infos

# 80

1464.00760

0.00000

AG

Infos

# 81

1465.87850

14.90520

BU

Infos

# 82

1471.01880

0.00000

AG

Infos

# 83

1496.74020

44.11490

BU

Infos

# 84

1507.08780

0.00000

AG

Infos

# 85

1530.41600

140.37460

BU

Infos

# 86

1542.06750

0.00000

AG

Infos

# 87

1567.21740

48.39070

BU

Infos

# 88

1595.59630

126.62350

BU

Infos

# 89

1596.31630

0.00000

AG

Infos

# 90

1601.75260

226.12640

BU

Infos

# 91

1604.33350

0.00000

AG

Infos

# 92

1629.68320

0.00000

AG

Infos

# 93

1641.21620

108.01470

BU

Infos

# 94

1653.98150

0.00000

AG

Infos

# 95

3196.36000

0.65900

BU

Infos

# 96

3196.48170

0.00000

AG

Infos

# 97

3202.62990

0.00000

AG

Infos

# 98

3202.69570

0.84410

BU

Infos

# 99

3206.27220

0.76890

BU

Infos

# 100

3206.91690

0.00000

AG

Infos

# 101

3211.33990

0.00000

AG

Infos

# 102

3211.49820

2.67040

BU

Infos

# 103

3225.51390

5.92900

BU

Infos

# 104

3225.61920

0.00000

AG

Infos

# 105

3231.56080

0.00000

AG

Infos

# 106

3231.56600

5.82050

BU

Infos

# 107

3246.83970

7.39150

BU

Infos

# 108

3246.99420

0.00000

AG

Infos