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

Energy
(eV)

-1151.43770

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01045
b
0.00469
c
0.00324

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

50.02740

3.23000

B3U

Infos

# 2

84.80600

0.00000

AU

Infos

# 3

114.73040

11.05960

B3U

Infos

# 4

121.02970

0.00000

B2G

Infos

# 5

144.29210

0.00000

B1G

Infos

# 6

220.12710

0.15770

B3U

Infos

# 7

237.78530

0.00000

AU

Infos

# 8

242.31950

4.36450

B2U

Infos

# 9

253.27860

0.00000

B2G

Infos

# 10

282.74860

0.00000

B1G

Infos

# 11

299.90680

0.00000

AG

Infos

# 12

322.65630

3.90130

B3U

Infos

# 13

338.48240

0.00000

B2G

Infos

# 14

341.51060

0.00000

B3G

Infos

# 15

344.80130

0.00000

B1G

Infos

# 16

378.48540

0.00000

B3G

Infos

# 17

406.93790

5.53000

B1U

Infos

# 18

410.54530

0.00000

AU

Infos

# 19

425.73870

0.05320

B2U

Infos

# 20

452.70190

0.00000

AG

Infos

# 21

455.53160

0.00000

B2G

Infos

# 22

482.96630

0.00000

B3G

Infos

# 23

488.44750

4.55190

B3U

Infos

# 24

493.92060

19.36780

B1U

Infos

# 25

532.15150

0.00000

B2G

Infos

# 26

538.74170

0.00000

AU

Infos

# 27

549.17290

1.54780

B2U

Infos

# 28

558.13470

29.97850

B3U

Infos

# 29

561.49730

0.00000

AG

Infos

# 30

572.48480

0.00000

B1G

Infos

# 31

612.96020

0.00000

B3G

Infos

# 32

616.21540

0.00000

AU

Infos

# 33

620.80250

13.23040

B1U

Infos

# 34

636.10210

0.00000

AG

Infos

# 35

656.06980

5.35940

B2U

Infos

# 36

658.50220

0.00000

B3G

Infos

# 37

661.55930

0.00000

B2G

Infos

# 38

686.49620

5.69010

B3U

Infos

# 39

688.50350

0.00000

B1G

Infos

# 40

738.77670

0.76030

B1U

Infos

# 41

748.13090

0.00000

B2G

Infos

# 42

791.24760

28.04490

B1U

Infos

# 43

796.78080

77.43920

B3U

Infos

# 44

798.49780

0.00000

AU

Infos

# 45

800.03900

0.00000

AG

Infos

# 46

824.05420

9.81770

B2U

Infos

# 47

836.67980

0.00000

B2G

Infos

# 48

837.39550

7.46100

B3U

Infos

# 49

842.51860

0.00000

B1G

Infos

# 50

855.78030

1.37330

B3U

Infos

# 51

859.11140

0.00000

B2G

Infos

# 52

878.83140

1.64130

B1U

Infos

# 53

885.88100

0.00000

B3G

Infos

# 54

917.40700

0.00000

AG

Infos

# 55

938.43840

0.00000

AU

Infos

# 56

951.17340

0.00000

B1G

Infos

# 57

955.77700

0.00000

B2G

Infos

# 58

970.46410

109.28970

B3U

Infos

# 59

999.28410

0.00000

AU

Infos

# 60

1007.72660

0.00000

B1G

Infos

# 61

1009.33620

0.00000

B2G

Infos

# 62

1014.88240

0.00000

AU

Infos

# 63

1018.56460

0.00000

B3G

Infos

# 64

1031.27520

1.95260

B3U

Infos

# 65

1031.53750

0.00000

B2G

Infos

# 66

1065.14820

21.69400

B1U

Infos

# 67

1082.17460

3.17290

B2U

Infos

# 68

1093.52360

0.00000

AG

Infos

# 69

1107.99810

0.00000

AG

Infos

# 70

1115.63880

0.00000

B3G

Infos

# 71

1138.79110

46.84050

B1U

Infos

# 72

1179.98110

40.06070

B2U

Infos

# 73

1197.96630

13.13240

B2U

Infos

# 74

1201.30380

0.00000

B3G

Infos

# 75

1207.26600

75.01900

B1U

Infos

# 76

1217.80900

0.00000

AG

Infos

# 77

1222.11550

0.00000

AG

Infos

# 78

1226.69410

3.07640

B2U

Infos

# 79

1228.43810

0.00000

B3G

Infos

# 80

1253.95120

306.24090

B1U

Infos

# 81

1280.01250

199.90050

B2U

Infos

# 82

1293.54750

0.00000

B3G

Infos

# 83

1320.09880

0.00000

AG

Infos

# 84

1337.98370

2.65160

B2U

Infos

# 85

1343.65520

3.51440

B1U

Infos

# 86

1378.75050

0.00000

AG

Infos

# 87

1397.60670

311.41360

B2U

Infos

# 88

1407.50370

0.00000

B3G

Infos

# 89

1416.17980

0.00000

AG

Infos

# 90

1433.38370

413.37920

B1U

Infos

# 91

1436.14100

42.17100

B2U

Infos

# 92

1443.41250

0.00000

B3G

Infos

# 93

1448.29230

0.00000

B3G

Infos

# 94

1450.07210

35.41280

B1U

Infos

# 95

1454.62150

22.48770

B2U

Infos

# 96

1461.15580

0.00000

AG

Infos

# 97

1474.59890

0.00000

B3G

Infos

# 98

1477.89330

125.45410

B2U

Infos

# 99

1479.96550

0.07850

B1U

Infos

# 100

1511.65600

0.00000

B3G

Infos

# 101

1514.42750

0.00000

AG

Infos

# 102

1542.36460

113.01080

B2U

Infos

# 103

1565.76220

0.00000

AG

Infos

# 104

1574.70240

23.55810

B2U

Infos

# 105

1583.41040

6.72280

B1U

Infos

# 106

1591.72040

0.00000

B3G

Infos

# 107

1595.76950

2.55010

B1U

Infos

# 108

1626.18310

0.00000

B3G

Infos

# 109

1632.46980

390.96290

B2U

Infos

# 110

1633.52280

0.00000

AG

Infos

# 111

1640.61930

518.59400

B1U

Infos

# 112

1666.85940

0.00000

AG

Infos

# 113

3204.40590

0.19490

B1U

Infos

# 114

3204.65160

0.00000

B3G

Infos

# 115

3204.72460

0.00000

AG

Infos

# 116

3205.02540

3.19130

B2U

Infos

# 117

3207.38110

1.28650

B1U

Infos

# 118

3207.51800

0.00000

AG

Infos

# 119

3209.54130

0.00000

B3G

Infos

# 120

3209.74140

2.89220

B2U

Infos

# 121

3211.18260

3.30400

B1U

Infos

# 122

3211.31780

0.00000

B3G

Infos

# 123

3223.99480

1.24140

B2U

Infos

# 124

3223.99950

0.00000

AG

Infos

# 125

3235.69780

10.06190

B1U

Infos

# 126

3235.72510

0.00000

AG

Infos