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

Energy
(eV)

-1075.14896

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01055
b
0.00578
c
0.00374

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

42.46420

0.50340

B1

Infos

# 2

67.64540

0.00000

A2

Infos

# 3

102.82420

0.00000

A2

Infos

# 4

111.44300

7.20440

B1

Infos

# 5

131.17180

6.14560

B1

Infos

# 6

191.29770

0.02470

B1

Infos

# 7

214.98000

0.03100

B2

Infos

# 8

224.87400

0.00000

A2

Infos

# 9

280.08630

0.00010

B1

Infos

# 10

284.86320

0.00000

A2

Infos

# 11

305.74800

0.40260

A1

Infos

# 12

307.82050

0.86470

B1

Infos

# 13

329.73800

0.00000

A2

Infos

# 14

332.79040

0.00000

A2

Infos

# 15

345.89740

0.04330

B2

Infos

# 16

380.21350

0.01030

A1

Infos

# 17

409.93150

1.33750

B2

Infos

# 18

411.82440

1.92530

B1

Infos

# 19

421.06330

0.03540

A1

Infos

# 20

446.59520

0.00000

A2

Infos

# 21

457.30060

5.67590

B1

Infos

# 22

471.80150

0.87640

A1

Infos

# 23

487.08480

0.00000

A2

Infos

# 24

492.19050

0.79030

A1

Infos

# 25

494.83660

0.58270

B2

Infos

# 26

521.07630

2.51840

B1

Infos

# 27

528.51290

0.00000

A2

Infos

# 28

543.57240

0.31130

B2

Infos

# 29

588.39600

11.40130

B1

Infos

# 30

595.57470

0.09490

B2

Infos

# 31

595.65330

0.84650

A1

Infos

# 32

637.65260

1.88440

B2

Infos

# 33

654.57390

0.00000

A2

Infos

# 34

663.47040

4.18820

A1

Infos

# 35

679.17500

6.36760

B1

Infos

# 36

685.98030

0.15660

B2

Infos

# 37

699.27730

0.00000

A2

Infos

# 38

724.55150

3.99020

B2

Infos

# 39

746.95180

0.00000

A2

Infos

# 40

757.46990

16.18400

A1

Infos

# 41

762.30870

24.77940

A1

Infos

# 42

764.17180

35.70790

B1

Infos

# 43

790.96660

35.24370

B1

Infos

# 44

802.34400

22.09030

B2

Infos

# 45

802.40420

0.00000

A2

Infos

# 46

825.51500

0.71530

B1

Infos

# 47

857.83120

0.00000

A2

Infos

# 48

858.61210

0.91480

B2

Infos

# 49

864.97200

6.67050

B1

Infos

# 50

887.61220

0.00000

A2

Infos

# 51

904.53940

127.89400

B1

Infos

# 52

952.95650

2.40470

B2

Infos

# 53

959.62290

2.57540

A1

Infos

# 54

965.64120

0.00000

A2

Infos

# 55

985.90730

1.77470

B1

Infos

# 56

987.07010

0.00000

A2

Infos

# 57

998.04690

0.15980

B1

Infos

# 58

1006.34520

0.00000

A2

Infos

# 59

1012.81790

0.78100

B1

Infos

# 60

1016.62100

0.00000

A2

Infos

# 61

1022.02770

5.70100

A1

Infos

# 62

1026.02030

0.00000

A2

Infos

# 63

1034.36270

0.33790

B2

Infos

# 64

1066.67440

37.84860

A1

Infos

# 65

1102.10670

32.34690

A1

Infos

# 66

1129.50610

0.92770

B2

Infos

# 67

1157.66130

0.38260

B2

Infos

# 68

1160.21700

0.60990

A1

Infos

# 69

1167.47860

0.73870

A1

Infos

# 70

1175.12690

0.92340

B2

Infos

# 71

1200.67700

0.18990

A1

Infos

# 72

1201.60410

2.44140

B2

Infos

# 73

1242.48020

16.55790

A1

Infos

# 74

1244.40940

7.28770

B2

Infos

# 75

1258.68040

1.50660

A1

Infos

# 76

1261.64690

4.00320

A1

Infos

# 77

1266.30730

0.04120

B2

Infos

# 78

1270.53030

6.53710

B2

Infos

# 79

1288.54090

74.95230

A1

Infos

# 80

1334.02540

41.79060

B2

Infos

# 81

1343.22350

28.26210

B2

Infos

# 82

1346.17520

57.79170

A1

Infos

# 83

1383.18840

20.11260

A1

Infos

# 84

1406.73680

300.02110

A1

Infos

# 85

1415.38160

81.85110

A1

Infos

# 86

1418.53450

12.19030

B2

Infos

# 87

1419.67920

137.50380

A1

Infos

# 88

1420.75980

187.45830

B2

Infos

# 89

1440.37380

94.24420

A1

Infos

# 90

1456.75500

0.04500

B2

Infos

# 91

1459.23380

0.03800

B2

Infos

# 92

1477.51230

2.37040

A1

Infos

# 93

1485.91560

0.33200

A1

Infos

# 94

1497.81340

9.72890

B2

Infos

# 95

1504.05010

1.68120

A1

Infos

# 96

1508.36550

6.24390

B2

Infos

# 97

1528.85580

0.34270

A1

Infos

# 98

1532.48300

37.22210

B2

Infos

# 99

1542.48720

107.53830

B2

Infos

# 100

1543.12410

54.27210

A1

Infos

# 101

1563.53180

3.40480

B2

Infos

# 102

1563.54870

0.57780

A1

Infos

# 103

1585.97140

279.47930

A1

Infos

# 104

1604.02630

1.72010

B2

Infos

# 105

1642.91400

25.19820

A1

Infos

# 106

1649.82360

24.60100

B2

Infos

# 107

3211.84610

0.59050

B2

Infos

# 108

3212.89070

0.46550

A1

Infos

# 109

3213.46610

0.05140

B2

Infos

# 110

3216.81460

1.82400

B2

Infos

# 111

3217.12260

0.04240

A1

Infos

# 112

3220.41900

0.62340

B2

Infos

# 113

3223.40530

0.91710

A1

Infos

# 114

3224.58660

5.15590

B2

Infos

# 115

3225.09890

3.44270

A1

Infos

# 116

3231.18610

3.64240

A1

Infos

# 117

3242.52090

0.03970

B2

Infos

# 118

3244.71830

0.24930

A1

Infos

# 119

3262.79040

0.62150

B2

Infos

# 120

3263.91500

0.00610

A1

Infos