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Dibenzo[bc,kl]coronene++ (C30H14++)
Electronic States :

Energy
(eV)

-1151.41386

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01051
b
0.00465
c
0.00323

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

49.63450

1.16120

B3U

Infos

# 2

82.98830

0.00000

AU

Infos

# 3

115.47830

13.06070

B3U

Infos

# 4

120.62410

0.00000

B2G

Infos

# 5

141.77020

0.00000

B1G

Infos

# 6

224.04600

0.05620

B3U

Infos

# 7

232.62180

0.00000

AU

Infos

# 8

242.19660

0.00600

B2U

Infos

# 9

257.70510

0.00000

B2G

Infos

# 10

269.65400

0.00000

B1G

Infos

# 11

299.23870

0.00000

AG

Infos

# 12

329.12920

0.00000

B1G

Infos

# 13

331.36040

3.40420

B3U

Infos

# 14

343.16280

0.00000

B3G

Infos

# 15

347.18290

0.00000

B2G

Infos

# 16

371.10540

0.00000

B3G

Infos

# 17

404.95670

13.84320

B1U

Infos

# 18

407.86450

0.00000

AU

Infos

# 19

419.11780

0.15460

B2U

Infos

# 20

448.42970

0.00000

B2G

Infos

# 21

453.44040

0.00000

AG

Infos

# 22

484.12420

1.67330

B1U

Infos

# 23

484.24460

0.00000

B3G

Infos

# 24

499.26820

0.13330

B3U

Infos

# 25

509.06140

0.00000

AU

Infos

# 26

533.20140

0.00000

B2G

Infos

# 27

552.16760

1.25050

B2U

Infos

# 28

556.15520

28.68750

B3U

Infos

# 29

563.31400

0.00000

AG

Infos

# 30

565.07900

0.00000

B1G

Infos

# 31

589.50830

0.00000

AU

Infos

# 32

611.73900

0.00000

B3G

Infos

# 33

621.70400

13.82140

B1U

Infos

# 34

632.46630

0.00000

B2G

Infos

# 35

634.43040

0.00000

AG

Infos

# 36

655.60750

10.97500

B2U

Infos

# 37

659.28590

0.00000

B3G

Infos

# 38

676.13600

0.00000

B1G

Infos

# 39

696.56170

8.45240

B3U

Infos

# 40

725.98900

1.42820

B1U

Infos

# 41

732.17010

0.00000

B2G

Infos

# 42

778.09960

0.00000

B2G

Infos

# 43

779.11240

0.00000

AU

Infos

# 44

785.68470

4.08530

B1U

Infos

# 45

796.68410

80.62740

B3U

Infos

# 46

802.82720

0.00000

AG

Infos

# 47

819.19720

23.56650

B2U

Infos

# 48

831.31140

0.00000

B2G

Infos

# 49

836.32620

1.59530

B3U

Infos

# 50

847.95070

0.00000

B1G

Infos

# 51

859.80890

2.36490

B3U

Infos

# 52

873.93510

0.15820

B1U

Infos

# 53

885.56040

0.00000

B3G

Infos

# 54

912.08170

0.00000

AU

Infos

# 55

912.75650

0.00000

AG

Infos

# 56

929.64490

0.00000

B1G

Infos

# 57

939.68300

0.00000

B2G

Infos

# 58

959.98040

110.67990

B3U

Infos

# 59

971.53690

0.00000

AU

Infos

# 60

978.99190

0.00000

B1G

Infos

# 61

1007.41440

0.00000

B2G

Infos

# 62

1008.00500

0.00000

AU

Infos

# 63

1017.60250

0.00000

B3G

Infos

# 64

1020.65710

1.18960

B3U

Infos

# 65

1020.94890

0.00000

B2G

Infos

# 66

1061.34020

2.87260

B1U

Infos

# 67

1077.88210

0.01450

B2U

Infos

# 68

1097.56490

0.00000

AG

Infos

# 69

1107.63740

0.00000

AG

Infos

# 70

1110.78080

0.00000

B3G

Infos

# 71

1137.00520

17.18000

B1U

Infos

# 72

1174.04220

14.37820

B2U

Infos

# 73

1204.49950

0.00000

B3G

Infos

# 74

1206.46240

13.88730

B2U

Infos

# 75

1211.54520

0.00000

AG

Infos

# 76

1213.02750

46.85550

B1U

Infos

# 77

1220.95890

10.48040

B2U

Infos

# 78

1222.06130

0.00000

B3G

Infos

# 79

1224.28680

0.00000

AG

Infos

# 80

1250.74760

94.76270

B1U

Infos

# 81

1283.06000

7.78970

B2U

Infos

# 82

1291.19750

0.00000

B3G

Infos

# 83

1311.59830

0.00000

AG

Infos

# 84

1327.97480

2.14830

B1U

Infos

# 85

1348.28520

2.65280

B2U

Infos

# 86

1363.72590

0.00000

AG

Infos

# 87

1390.71990

0.00000

B3G

Infos

# 88

1393.11880

63.61570

B2U

Infos

# 89

1408.88830

4.37630

B1U

Infos

# 90

1415.05440

0.00000

AG

Infos

# 91

1426.60090

303.49610

B2U

Infos

# 92

1434.48920

27.85010

B1U

Infos

# 93

1440.29160

0.00000

B3G

Infos

# 94

1444.62280

25.88630

B2U

Infos

# 95

1463.11150

0.00000

B3G

Infos

# 96

1464.82230

49.67260

B2U

Infos

# 97

1474.53450

0.00000

AG

Infos

# 98

1479.12980

0.00000

B3G

Infos

# 99

1482.62450

5.80920

B1U

Infos

# 100

1511.28850

0.00000

AG

Infos

# 101

1523.52770

0.00000

B3G

Infos

# 102

1531.33460

8.64630

B2U

Infos

# 103

1542.62510

0.00000

AG

Infos

# 104

1547.27920

22.79060

B1U

Infos

# 105

1557.68070

14.78340

B2U

Infos

# 106

1579.68130

35.67110

B1U

Infos

# 107

1585.33750

0.00000

B3G

Infos

# 108

1605.82030

0.00000

B3G

Infos

# 109

1610.56950

331.66610

B2U

Infos

# 110

1615.39680

41.25710

B1U

Infos

# 111

1616.89360

0.00000

AG

Infos

# 112

1646.83340

0.00000

AG

Infos

# 113

3204.95360

10.14910

B1U

Infos

# 114

3205.10900

0.00000

B3G

Infos

# 115

3205.51540

0.00000

AG

Infos

# 116

3205.61770

0.65900

B2U

Infos

# 117

3209.98070

5.51420

B1U

Infos

# 118

3210.45270

0.00000

B3G

Infos

# 119

3210.50560

0.00000

AG

Infos

# 120

3210.63120

22.82020

B1U

Infos

# 121

3213.56280

0.00000

B3G

Infos

# 122

3213.56580

2.08430

B2U

Infos

# 123

3222.11640

0.00000

AG

Infos

# 124

3222.12200

3.80250

B2U

Infos

# 125

3233.80530

7.55270

B1U

Infos

# 126

3233.83160

0.00000

AG

Infos