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

Energy
(eV)

-1075.79922

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01057
b
0.00572
c
0.00371

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

40.65290

0.07950

B1

Infos

# 2

70.58760

0.00000

A2

Infos

# 3

104.63480

0.00000

A2

Infos

# 4

112.29300

1.26150

B1

Infos

# 5

133.67160

2.67140

B1

Infos

# 6

198.18170

0.03440

B1

Infos

# 7

218.33140

4.98590

B2

Infos

# 8

247.33920

0.00000

A2

Infos

# 9

290.55610

0.06090

B1

Infos

# 10

298.57270

0.00000

A2

Infos

# 11

304.33040

1.66490

A1

Infos

# 12

314.32910

0.58300

B1

Infos

# 13

328.35330

0.00000

A2

Infos

# 14

338.80980

0.80350

B2

Infos

# 15

383.87110

1.71950

A1

Infos

# 16

408.74240

14.01200

B2

Infos

# 17

419.51000

0.39740

B1

Infos

# 18

424.83040

1.65820

A1

Infos

# 19

477.17640

1.27100

A1

Infos

# 20

480.40190

10.93430

B1

Infos

# 21

482.66620

0.00000

A2

Infos

# 22

493.61800

0.04640

A1

Infos

# 23

495.43970

8.99620

B2

Infos

# 24

518.61330

0.00000

A2

Infos

# 25

551.64610

0.80380

B2

Infos

# 26

553.16220

1.95210

B1

Infos

# 27

567.04190

0.00000

A2

Infos

# 28

580.08620

11.77140

B1

Infos

# 29

601.28900

0.13610

B2

Infos

# 30

601.55930

26.91200

A1

Infos

# 31

632.64370

0.00000

A2

Infos

# 32

645.91900

0.21520

B2

Infos

# 33

669.77490

10.29060

B1

Infos

# 34

671.95380

1.38880

A1

Infos

# 35

680.73640

0.00000

A2

Infos

# 36

687.33520

3.90330

B2

Infos

# 37

730.99140

1.25210

B2

Infos

# 38

740.81360

83.10680

B1

Infos

# 39

745.45480

42.58680

A1

Infos

# 40

749.16280

0.00000

A2

Infos

# 41

751.73000

5.17700

B1

Infos

# 42

761.76690

0.00000

A2

Infos

# 43

774.06910

3.21470

A1

Infos

# 44

795.99550

9.06730

B1

Infos

# 45

818.18550

0.00000

A2

Infos

# 46

819.72500

11.59390

B2

Infos

# 47

826.08030

15.58770

B1

Infos

# 48

831.25730

0.00000

A2

Infos

# 49

842.68170

151.18900

B1

Infos

# 50

850.47040

9.74830

B2

Infos

# 51

867.44210

0.00000

A2

Infos

# 52

903.71280

0.00000

A2

Infos

# 53

906.89190

5.42610

B1

Infos

# 54

911.06550

0.51500

B1

Infos

# 55

924.02230

0.00000

A2

Infos

# 56

931.39690

1.24910

B1

Infos

# 57

942.45350

24.64140

B2

Infos

# 58

945.18360

0.00000

A2

Infos

# 59

953.50670

0.00000

A2

Infos

# 60

956.75300

4.48370

A1

Infos

# 61

1015.95010

0.30170

A1

Infos

# 62

1032.88690

2.06740

B2

Infos

# 63

1065.45140

39.93480

A1

Infos

# 64

1077.30270

142.64940

B2

Infos

# 65

1093.21840

0.00000

A2

Infos

# 66

1094.40270

1.22740

A1

Infos

# 67

1120.89700

11.53690

B2

Infos

# 68

1144.93110

26.69750

B2

Infos

# 69

1151.00030

8.59690

A1

Infos

# 70

1159.40970

14.37980

A1

Infos

# 71

1170.18310

2.82580

B2

Infos

# 72

1176.96390

13.42260

A1

Infos

# 73

1214.60550

8.53490

B2

Infos

# 74

1231.65020

61.28610

A1

Infos

# 75

1236.07840

15.16000

A1

Infos

# 76

1237.93530

0.73330

B2

Infos

# 77

1255.41550

9.60220

A1

Infos

# 78

1273.45260

28.75650

B2

Infos

# 79

1283.95310

23.74940

B2

Infos

# 80

1285.20090

211.42670

A1

Infos

# 81

1322.46330

111.38530

A1

Infos

# 82

1331.94970

1.45420

B2

Infos

# 83

1351.64890

478.32290

A1

Infos

# 84

1365.77180

12.33930

A1

Infos

# 85

1374.90780

310.33170

B2

Infos

# 86

1390.96140

2.44990

A1

Infos

# 87

1394.63710

12.52000

B2

Infos

# 88

1403.94690

25.77650

A1

Infos

# 89

1418.48720

0.73510

B2

Infos

# 90

1420.16180

31.80480

A1

Infos

# 91

1441.34510

2.34580

B2

Infos

# 92

1468.88650

8.34110

B2

Infos

# 93

1470.38810

0.59910

A1

Infos

# 94

1486.45620

3.19960

A1

Infos

# 95

1497.03240

19.32960

B2

Infos

# 96

1503.09420

168.78750

A1

Infos

# 97

1507.92500

6.89270

B2

Infos

# 98

1519.74620

35.87630

A1

Infos

# 99

1558.63910

0.00030

B2

Infos

# 100

1567.89290

16.39430

A1

Infos

# 101

1571.53240

15.39400

B2

Infos

# 102

1598.26720

293.74160

A1

Infos

# 103

1616.36430

76.76570

B2

Infos

# 104

1627.48580

30.62420

B2

Infos

# 105

1629.61120

4.12410

A1

Infos

# 106

1643.41380

85.51310

A1

Infos

# 107

3150.41010

1.88210

B2

Infos

# 108

3155.12790

40.87160

A1

Infos

# 109

3155.63580

0.07850

B2

Infos

# 110

3160.40650

4.96500

B2

Infos

# 111

3166.66010

0.71170

A1

Infos

# 112

3166.92090

16.28970

B2

Infos

# 113

3173.72310

50.61280

A1

Infos

# 114

3177.97550

84.98860

B2

Infos

# 115

3179.03050

107.03770

A1

Infos

# 116

3181.33960

34.96560

A1

Infos

# 117

3193.33150

16.00550

B2

Infos

# 118

3196.38960

0.16980

A1

Infos

# 119

3214.45590

70.15080

B2

Infos

# 120

3217.54980

25.41740

A1

Infos