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

Energy
(eV)

-922.65363

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.02525
b
0.00468
c
0.00395

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

38.60500

0.90110

AU

Infos

# 2

69.06340

0.55670

AU

Infos

# 3

89.88240

0.00000

BG

Infos

# 4

119.43980

0.00000

BG

Infos

# 5

162.31250

0.21320

BU

Infos

# 6

166.64860

7.46930

AU

Infos

# 7

221.25380

0.53120

AU

Infos

# 8

235.15300

7.65210

AU

Infos

# 9

258.24210

0.00000

AG

Infos

# 10

279.23450

0.00000

BG

Infos

# 11

297.78820

0.00000

AG

Infos

# 12

351.09110

0.00000

BG

Infos

# 13

384.30840

0.16180

AU

Infos

# 14

397.64900

2.15940

BU

Infos

# 15

411.57370

0.00000

AG

Infos

# 16

428.57770

0.00000

BG

Infos

# 17

467.49460

0.00000

BG

Infos

# 18

468.35850

15.23620

AU

Infos

# 19

474.41140

10.18270

BU

Infos

# 20

490.54730

0.29080

AU

Infos

# 21

513.81150

2.42360

BU

Infos

# 22

519.13080

0.00000

AG

Infos

# 23

526.30330

0.00000

BG

Infos

# 24

552.14570

0.00000

AG

Infos

# 25

565.68540

0.00000

BG

Infos

# 26

566.36640

51.34330

BU

Infos

# 27

638.49090

5.66700

BU

Infos

# 28

642.62900

0.00000

AG

Infos

# 29

654.33120

0.00000

AG

Infos

# 30

677.04660

14.32070

AU

Infos

# 31

687.14830

0.87420

AU

Infos

# 32

745.86970

0.00000

BG

Infos

# 33

749.39790

0.00000

AG

Infos

# 34

769.08920

1.00170

BU

Infos

# 35

786.95130

116.74820

AU

Infos

# 36

787.05280

0.00000

BG

Infos

# 37

789.10730

12.32410

AU

Infos

# 38

815.78100

30.74600

BU

Infos

# 39

848.50480

0.00000

BG

Infos

# 40

870.29420

0.00000

AG

Infos

# 41

871.90770

0.00000

BG

Infos

# 42

881.00050

22.97110

AU

Infos

# 43

888.96980

4.18380

BU

Infos

# 44

907.26070

2.34260

AU

Infos

# 45

910.41150

0.00000

BG

Infos

# 46

973.73050

0.00000

AG

Infos

# 47

978.46030

0.00000

BG

Infos

# 48

978.81610

13.58350

AU

Infos

# 49

996.39970

0.00000

BG

Infos

# 50

1004.93080

4.43850

AU

Infos

# 51

1018.77470

18.18870

AU

Infos

# 52

1021.63080

0.00000

BG

Infos

# 53

1022.75260

13.72510

BU

Infos

# 54

1032.28680

0.00000

BG

Infos

# 55

1032.95840

0.04840

AU

Infos

# 56

1055.77210

57.04950

BU

Infos

# 57

1061.79450

0.00000

AG

Infos

# 58

1084.25860

7.10040

BU

Infos

# 59

1124.83100

0.00000

AG

Infos

# 60

1154.07500

20.63840

BU

Infos

# 61

1170.13340

0.00000

AG

Infos

# 62

1183.59940

0.00000

AG

Infos

# 63

1201.20300

66.54970

BU

Infos

# 64

1201.46970

0.00000

AG

Infos

# 65

1222.30090

68.16570

BU

Infos

# 66

1224.51730

0.00000

AG

Infos

# 67

1230.47350

286.85210

BU

Infos

# 68

1298.64390

0.00000

AG

Infos

# 69

1302.69870

1.34510

BU

Infos

# 70

1313.08260

0.00000

AG

Infos

# 71

1314.57990

7.18340

BU

Infos

# 72

1329.93150

85.81430

BU

Infos

# 73

1333.02120

0.00000

AG

Infos

# 74

1375.69020

0.00000

AG

Infos

# 75

1386.60690

506.37830

BU

Infos

# 76

1414.47510

0.00000

AG

Infos

# 77

1418.04240

415.64960

BU

Infos

# 78

1435.82860

0.00000

AG

Infos

# 79

1454.20320

40.94380

BU

Infos

# 80

1466.93220

59.30250

BU

Infos

# 81

1468.89270

0.00000

AG

Infos

# 82

1479.88390

0.00000

AG

Infos

# 83

1508.06840

0.00000

AG

Infos

# 84

1516.97740

26.13680

BU

Infos

# 85

1539.04170

0.00000

AG

Infos

# 86

1541.55230

657.01380

BU

Infos

# 87

1568.66540

42.71700

BU

Infos

# 88

1574.06000

0.00000

AG

Infos

# 89

1583.49790

89.85670

BU

Infos

# 90

1596.19980

0.00000

AG

Infos

# 91

1603.82510

981.84670

BU

Infos

# 92

1623.67960

0.00000

AG

Infos

# 93

1627.64960

300.34170

BU

Infos

# 94

1658.49440

0.00000

AG

Infos

# 95

3198.56080

2.03350

BU

Infos

# 96

3198.57540

0.00000

AG

Infos

# 97

3211.87670

0.00000

AG

Infos

# 98

3211.93410

0.81770

BU

Infos

# 99

3213.63580

2.69680

BU

Infos

# 100

3214.11490

0.00000

AG

Infos

# 101

3219.01960

0.00000

AG

Infos

# 102

3219.12470

4.43010

BU

Infos

# 103

3233.82170

0.99620

BU

Infos

# 104

3233.89770

0.00000

AG

Infos

# 105

3237.61710

0.00000

AG

Infos

# 106

3237.62940

9.39840

BU

Infos

# 107

3250.51700

1.56130

BU

Infos

# 108

3250.64660

0.00000

AG

Infos