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

Energy
(eV)

-1151.78704

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01044
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

49.13040

1.35040

B3U

Infos

# 2

85.35830

0.00000

AU

Infos

# 3

116.97110

8.26200

B3U

Infos

# 4

122.02970

0.00000

B2G

Infos

# 5

144.66880

0.00000

B1G

Infos

# 6

224.50360

0.00020

B3U

Infos

# 7

239.90910

0.00000

AU

Infos

# 8

243.86190

2.83640

B2U

Infos

# 9

261.49920

0.00000

B2G

Infos

# 10

281.65720

0.00000

B1G

Infos

# 11

299.86730

0.00000

AG

Infos

# 12

332.04650

1.81000

B3U

Infos

# 13

336.45720

0.00000

B1G

Infos

# 14

343.66940

0.00000

B3G

Infos

# 15

348.65510

0.00000

B2G

Infos

# 16

378.52490

0.00000

B3G

Infos

# 17

405.76590

7.20900

B1U

Infos

# 18

407.65370

0.00000

AU

Infos

# 19

427.03550

0.18000

B2U

Infos

# 20

451.51070

0.00000

AG

Infos

# 21

463.90510

0.00000

B2G

Infos

# 22

485.17260

0.00000

B3G

Infos

# 23

493.02770

0.00000

B1U

Infos

# 24

509.45180

0.52100

B3U

Infos

# 25

543.33290

0.00000

AU

Infos

# 26

546.23800

0.00000

B2G

Infos

# 27

553.15610

0.02090

B2U

Infos

# 28

562.48290

28.21630

B3U

Infos

# 29

563.49310

0.00000

AG

Infos

# 30

584.12680

0.00000

B1G

Infos

# 31

617.18140

0.00000

B3G

Infos

# 32

622.53290

6.62650

B1U

Infos

# 33

628.67770

0.00000

AU

Infos

# 34

636.21490

0.00000

AG

Infos

# 35

658.37220

0.85380

B2U

Infos

# 36

659.66850

0.00000

B3G

Infos

# 37

662.71550

0.00000

B2G

Infos

# 38

693.76110

0.00000

B1G

Infos

# 39

701.15310

6.65550

B3U

Infos

# 40

737.08850

2.56890

B1U

Infos

# 41

754.97110

0.00000

B2G

Infos

# 42

790.26990

88.20670

B3U

Infos

# 43

791.27240

2.27480

B1U

Infos

# 44

803.01790

0.00000

AG

Infos

# 45

809.27310

0.00000

AU

Infos

# 46

818.64000

1.64330

B2U

Infos

# 47

825.32020

0.00000

B2G

Infos

# 48

831.66680

0.00000

B1G

Infos

# 49

841.17620

0.06260

B3U

Infos

# 50

851.63080

0.00000

B2G

Infos

# 51

855.43500

5.66380

B3U

Infos

# 52

879.70030

2.03800

B1U

Infos

# 53

888.09980

0.00000

B3G

Infos

# 54

908.29770

0.00000

AU

Infos

# 55

916.77880

0.00000

AG

Infos

# 56

919.74650

0.00000

B1G

Infos

# 57

938.44930

0.00000

B2G

Infos

# 58

954.17180

127.77230

B3U

Infos

# 59

961.31540

0.00000

AU

Infos

# 60

967.64160

0.00000

B1G

Infos

# 61

1000.17780

0.00000

B2G

Infos

# 62

1001.76650

0.00000

AU

Infos

# 63

1006.83750

3.05890

B3U

Infos

# 64

1007.48260

0.00000

B2G

Infos

# 65

1015.97410

0.00000

B3G

Infos

# 66

1064.27540

0.01090

B1U

Infos

# 67

1078.17320

6.99130

B2U

Infos

# 68

1091.01900

0.00000

AG

Infos

# 69

1104.09130

0.00000

AG

Infos

# 70

1109.80480

0.00000

B3G

Infos

# 71

1133.66660

15.73610

B1U

Infos

# 72

1176.78980

1.72940

B2U

Infos

# 73

1192.59740

4.19450

B2U

Infos

# 74

1200.10700

0.00000

B3G

Infos

# 75

1201.82600

5.93930

B1U

Infos

# 76

1209.32680

0.00000

AG

Infos

# 77

1216.55540

4.72230

B2U

Infos

# 78

1217.49430

0.00000

AG

Infos

# 79

1219.49000

0.00000

B3G

Infos

# 80

1250.72180

53.05680

B1U

Infos

# 81

1289.27250

100.56390

B2U

Infos

# 82

1293.65610

0.00000

B3G

Infos

# 83

1327.38540

0.00000

AG

Infos

# 84

1337.53800

0.00010

B2U

Infos

# 85

1343.81190

1.86780

B1U

Infos

# 86

1371.84110

0.00000

AG

Infos

# 87

1389.81850

235.72730

B2U

Infos

# 88

1399.58600

0.00000

B3G

Infos

# 89

1418.00180

0.00000

AG

Infos

# 90

1425.74920

1.51460

B1U

Infos

# 91

1429.21680

5.38740

B2U

Infos

# 92

1434.34130

0.00000

B3G

Infos

# 93

1445.94520

32.81490

B1U

Infos

# 94

1447.78170

4.94300

B2U

Infos

# 95

1457.20660

0.00000

B3G

Infos

# 96

1472.04340

0.00000

AG

Infos

# 97

1473.15560

3.87290

B1U

Infos

# 98

1478.38330

1.25470

B2U

Infos

# 99

1482.01260

0.00000

B3G

Infos

# 100

1508.89750

0.00000

B3G

Infos

# 101

1518.06220

0.00000

AG

Infos

# 102

1532.48800

94.60790

B2U

Infos

# 103

1574.17390

0.00000

AG

Infos

# 104

1574.50370

7.22620

B1U

Infos

# 105

1583.60640

32.20410

B2U

Infos

# 106

1594.66750

0.89590

B1U

Infos

# 107

1597.79050

0.00000

B3G

Infos

# 108

1629.91100

0.00000

B3G

Infos

# 109

1634.41100

0.00000

AG

Infos

# 110

1636.80320

4.00940

B1U

Infos

# 111

1636.97930

195.21960

B2U

Infos

# 112

1664.00580

0.00000

AG

Infos

# 113

3197.41280

0.01090

B1U

Infos

# 114

3197.55010

0.00000

B3G

Infos

# 115

3198.17970

0.00000

AG

Infos

# 116

3198.50160

2.78120

B2U

Infos

# 117

3200.44640

0.33990

B1U

Infos

# 118

3200.84680

0.00000

B3G

Infos

# 119

3202.06240

4.06960

B1U

Infos

# 120

3202.11420

0.00000

AG

Infos

# 121

3206.40550

3.27110

B2U

Infos

# 122

3206.42250

0.00000

B3G

Infos

# 123

3216.08550

10.84400

B2U

Infos

# 124

3216.11280

0.00000

AG

Infos

# 125

3226.06850

7.02350

B1U

Infos

# 126

3226.12690

0.00000

AG

Infos