Loading...
Dibenzo[bc,kl]coronene- (C30H14-)
Electronic States :

Energy
(eV)

-1152.05762

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01045
b
0.00464
c
0.00321

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

49.07630

0.01950

B3U

Infos

# 2

83.82330

0.00000

AU

Infos

# 3

120.69180

4.23640

B3U

Infos

# 4

124.29900

0.00000

B2G

Infos

# 5

141.27690

0.00000

B1G

Infos

# 6

228.93990

1.08150

B3U

Infos

# 7

229.10480

0.00000

AU

Infos

# 8

239.76550

12.40130

B2U

Infos

# 9

271.54660

0.00000

B1G

Infos

# 10

275.23560

0.00000

B2G

Infos

# 11

298.63080

0.00000

AG

Infos

# 12

317.17320

0.00000

B1G

Infos

# 13

335.02380

0.82540

B3U

Infos

# 14

343.84120

0.00000

B3G

Infos

# 15

363.65640

0.00000

B2G

Infos

# 16

376.69440

0.00000

B3G

Infos

# 17

402.97000

0.00000

AU

Infos

# 18

405.39310

7.75320

B1U

Infos

# 19

427.98450

2.32250

B2U

Infos

# 20

448.33520

0.00000

AG

Infos

# 21

460.47600

0.00000

B2G

Infos

# 22

485.21930

0.00000

B3G

Infos

# 23

489.36230

17.31870

B1U

Infos

# 24

524.42610

5.58940

B3U

Infos

# 25

547.80540

0.00000

AU

Infos

# 26

556.55250

0.43770

B2U

Infos

# 27

563.59580

0.00000

B2G

Infos

# 28

567.16640

0.00000

AG

Infos

# 29

573.38830

18.15340

B3U

Infos

# 30

596.49240

0.00000

B1G

Infos

# 31

618.58990

0.00000

B3G

Infos

# 32

622.99740

2.71770

B1U

Infos

# 33

630.28590

0.00000

AG

Infos

# 34

633.86150

0.00000

AU

Infos

# 35

651.62080

5.21690

B2U

Infos

# 36

659.96050

0.00000

B3G

Infos

# 37

675.20500

0.00000

B2G

Infos

# 38

694.60130

0.00000

B1G

Infos

# 39

708.25670

47.70730

B3U

Infos

# 40

725.79120

0.00000

B2G

Infos

# 41

731.84140

16.72000

B1U

Infos

# 42

747.34940

44.89490

B3U

Infos

# 43

781.23810

0.00000

B1G

Infos

# 44

787.84360

2.30230

B1U

Infos

# 45

789.95290

0.00000

AU

Infos

# 46

800.26720

0.00000

AG

Infos

# 47

816.68290

0.04640

B2U

Infos

# 48

817.26050

0.00000

B2G

Infos

# 49

819.31990

9.52110

B3U

Infos

# 50

822.86930

0.00000

AU

Infos

# 51

823.28760

0.00000

B1G

Infos

# 52

855.64050

126.73130

B3U

Infos

# 53

877.25730

0.00000

B2G

Infos

# 54

877.34850

9.96520

B1U

Infos

# 55

881.35690

0.00000

AU

Infos

# 56

884.14170

0.00000

B3G

Infos

# 57

891.87150

0.00000

B1G

Infos

# 58

907.09730

0.00000

AG

Infos

# 59

936.37160

83.58070

B3U

Infos

# 60

945.82190

0.00000

B2G

Infos

# 61

948.09330

6.04410

B3U

Infos

# 62

960.93360

0.00000

B2G

Infos

# 63

962.29000

0.00000

AU

Infos

# 64

985.93460

0.00000

B2G

Infos

# 65

1011.91710

0.00000

B3G

Infos

# 66

1054.80390

31.48670

B1U

Infos

# 67

1067.11660

4.54560

B2U

Infos

# 68

1078.13020

0.00000

AG

Infos

# 69

1094.42770

0.00000

AG

Infos

# 70

1096.96240

0.00000

B3G

Infos

# 71

1119.13960

0.51610

B1U

Infos

# 72

1160.56590

50.86220

B2U

Infos

# 73

1170.00040

18.00140

B2U

Infos

# 74

1178.90580

0.00000

B3G

Infos

# 75

1188.98430

1.16460

B1U

Infos

# 76

1194.87570

0.00000

AG

Infos

# 77

1197.63110

30.01080

B2U

Infos

# 78

1201.93230

0.00000

AG

Infos

# 79

1203.77880

0.00000

B3G

Infos

# 80

1242.44640

0.99070

B1U

Infos

# 81

1281.83550

0.00000

B3G

Infos

# 82

1282.90080

44.97630

B2U

Infos

# 83

1317.66450

153.94080

B2U

Infos

# 84

1318.07390

0.00000

AG

Infos

# 85

1336.29000

12.68000

B1U

Infos

# 86

1353.92330

0.00000

AG

Infos

# 87

1371.02900

182.35350

B2U

Infos

# 88

1382.33210

0.00000

B3G

Infos

# 89

1393.41320

0.00000

AG

Infos

# 90

1410.34250

0.08240

B2U

Infos

# 91

1410.88130

26.73170

B1U

Infos

# 92

1417.20940

0.00000

B3G

Infos

# 93

1422.51950

0.01380

B1U

Infos

# 94

1429.40190

8.35490

B2U

Infos

# 95

1443.76680

0.00000

AG

Infos

# 96

1449.02060

0.00000

B3G

Infos

# 97

1458.37910

0.00000

B3G

Infos

# 98

1463.12380

0.91770

B1U

Infos

# 99

1468.31630

0.34980

B2U

Infos

# 100

1505.92690

0.00000

B3G

Infos

# 101

1506.03780

0.00000

AG

Infos

# 102

1508.09350

34.79900

B2U

Infos

# 103

1561.67360

38.44060

B1U

Infos

# 104

1563.21180

0.00000

AG

Infos

# 105

1583.58050

2.38440

B2U

Infos

# 106

1585.90690

50.84470

B1U

Infos

# 107

1591.16990

0.00000

B3G

Infos

# 108

1622.09350

0.00000

B3G

Infos

# 109

1626.94070

0.00000

AG

Infos

# 110

1629.48020

69.44360

B1U

Infos

# 111

1644.18550

86.87560

B2U

Infos

# 112

1661.16970

0.00000

AG

Infos

# 113

3152.53440

82.58270

B1U

Infos

# 114

3152.76370

0.00000

AG

Infos

# 115

3155.60150

0.00000

B3G

Infos

# 116

3155.79630

3.56350

B1U

Infos

# 117

3162.33880

16.92200

B2U

Infos

# 118

3163.03610

0.00000

AG

Infos

# 119

3163.39470

0.00000

B3G

Infos

# 120

3163.71070

12.37850

B1U

Infos

# 121

3175.41220

28.43500

B2U

Infos

# 122

3175.60640

0.00000

B3G

Infos

# 123

3179.15680

0.00000

AG

Infos

# 124

3179.25810

175.12800

B2U

Infos

# 125

3186.18590

198.81460

B1U

Infos

# 126

3186.67820

0.00000

AG

Infos