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Benzo[a]coronene+ (C28H14+)
Electronic States :

Energy
(eV)

-1075.53155

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01064
b
0.00575
c
0.00373

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

41.86330

0.10610

B1

Infos

# 2

71.06090

0.00000

A2

Infos

# 3

110.30820

0.00000

A2

Infos

# 4

111.29260

5.57430

B1

Infos

# 5

131.66630

3.75140

B1

Infos

# 6

196.95930

0.00080

B1

Infos

# 7

217.41130

0.43000

B2

Infos

# 8

237.49130

0.00000

A2

Infos

# 9

285.57070

0.00000

A2

Infos

# 10

287.25440

0.09360

B1

Infos

# 11

305.48270

1.14980

A1

Infos

# 12

324.34840

0.58380

B1

Infos

# 13

327.41980

4.31700

B2

Infos

# 14

343.76280

0.00000

A2

Infos

# 15

384.29800

4.09190

A1

Infos

# 16

406.33880

0.14560

B2

Infos

# 17

424.30600

1.66820

B1

Infos

# 18

425.14360

2.30110

A1

Infos

# 19

466.35260

0.00000

A2

Infos

# 20

472.29740

5.67180

B1

Infos

# 21

477.15390

0.16890

A1

Infos

# 22

493.51590

1.93750

A1

Infos

# 23

499.06330

0.00130

B2

Infos

# 24

510.14940

0.00000

A2

Infos

# 25

529.03550

5.68540

B1

Infos

# 26

532.66770

0.00000

A2

Infos

# 27

553.03820

1.09380

B2

Infos

# 28

570.08720

0.00000

A2

Infos

# 29

593.41690

9.98820

B1

Infos

# 30

603.30280

1.95500

A1

Infos

# 31

603.66140

0.78040

B2

Infos

# 32

645.00370

0.00680

B2

Infos

# 33

668.86590

0.00000

A2

Infos

# 34

672.36650

0.48810

A1

Infos

# 35

687.29160

0.10570

B2

Infos

# 36

691.81030

8.57580

B1

Infos

# 37

736.01890

0.26190

B2

Infos

# 38

737.57950

0.00000

A2

Infos

# 39

757.40850

8.42470

A1

Infos

# 40

768.41260

49.70080

B1

Infos

# 41

768.78780

20.21440

A1

Infos

# 42

769.87820

0.00000

A2

Infos

# 43

791.96890

20.84100

B1

Infos

# 44

813.87870

0.00000

A2

Infos

# 45

824.40940

0.80180

B1

Infos

# 46

826.92020

5.29680

B2

Infos

# 47

858.57650

0.85060

B2

Infos

# 48

859.69730

5.60680

B1

Infos

# 49

863.93230

0.00000

A2

Infos

# 50

883.69830

0.00000

A2

Infos

# 51

895.97000

139.61990

B1

Infos

# 52

953.87960

1.54820

B2

Infos

# 53

965.80320

9.43660

A1

Infos

# 54

974.32910

1.94050

B1

Infos

# 55

976.62610

0.00000

A2

Infos

# 56

986.19480

0.54200

B1

Infos

# 57

991.51750

0.00000

A2

Infos

# 58

1001.14020

0.00750

B1

Infos

# 59

1006.33860

0.00000

A2

Infos

# 60

1013.16570

0.00000

A2

Infos

# 61

1027.04850

9.01820

B2

Infos

# 62

1030.02150

0.98990

A1

Infos

# 63

1032.25810

0.00000

A2

Infos

# 64

1073.02840

4.25320

A1

Infos

# 65

1109.86020

1.77390

A1

Infos

# 66

1126.50340

0.00160

B2

Infos

# 67

1143.64130

42.19260

B2

Infos

# 68

1164.76320

0.20520

B2

Infos

# 69

1171.13680

46.52320

A1

Infos

# 70

1178.10200

37.71730

A1

Infos

# 71

1191.02970

3.40850

B2

Infos

# 72

1199.65960

1.62710

A1

Infos

# 73

1236.05520

8.10930

B2

Infos

# 74

1249.48070

29.32260

A1

Infos

# 75

1251.61100

40.39620

A1

Infos

# 76

1254.44860

0.26290

B2

Infos

# 77

1264.25090

11.04360

A1

Infos

# 78

1289.94160

3.20650

B2

Infos

# 79

1292.33250

208.94660

A1

Infos

# 80

1317.92060

5.09350

B2

Infos

# 81

1336.66700

5.94720

A1

Infos

# 82

1353.13610

7.70790

B2

Infos

# 83

1376.92700

209.13090

A1

Infos

# 84

1401.13320

2.72410

A1

Infos

# 85

1406.94650

143.27170

B2

Infos

# 86

1411.65800

0.01480

A1

Infos

# 87

1414.12070

35.68060

B2

Infos

# 88

1427.45420

23.05380

B2

Infos

# 89

1433.51780

7.37610

A1

Infos

# 90

1446.56350

96.38440

A1

Infos

# 91

1453.30310

6.63360

B2

Infos

# 92

1485.60000

0.37820

A1

Infos

# 93

1492.27880

7.50350

B2

Infos

# 94

1501.56750

1.24470

A1

Infos

# 95

1511.67770

0.02000

B2

Infos

# 96

1527.18490

45.64490

A1

Infos

# 97

1527.76430

0.12620

A1

Infos

# 98

1528.72870

0.56820

B2

Infos

# 99

1575.10350

12.67110

B2

Infos

# 100

1580.24760

11.95460

B2

Infos

# 101

1584.90630

38.43120

A1

Infos

# 102

1610.23680

173.52470

A1

Infos

# 103

1621.59330

326.04940

B2

Infos

# 104

1638.56930

2.55380

A1

Infos

# 105

1639.12520

1.69860

B2

Infos

# 106

1660.37850

33.91950

A1

Infos

# 107

3201.69290

0.03610

B2

Infos

# 108

3202.43190

0.04670

A1

Infos

# 109

3203.38810

0.02680

B2

Infos

# 110

3205.65770

2.07440

B2

Infos

# 111

3206.04490

0.01110

A1

Infos

# 112

3209.16200

0.56250

B2

Infos

# 113

3216.57630

0.22540

A1

Infos

# 114

3217.12130

3.88160

B2

Infos

# 115

3219.18060

8.50740

A1

Infos

# 116

3222.24080

2.84820

A1

Infos

# 117

3232.57780

0.20580

B2

Infos

# 118

3235.89530

2.41580

A1

Infos

# 119

3252.97270

6.16010

B2

Infos

# 120

3254.38520

4.98050

A1

Infos