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

Energy
(eV)

-1075.15286

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01068
b
0.00572
c
0.00373

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

38.55030

0.10720

B1

Infos

# 2

69.95290

0.00000

A2

Infos

# 3

104.20670

0.00000

A2

Infos

# 4

109.23770

8.09390

B1

Infos

# 5

128.04440

5.91270

B1

Infos

# 6

192.23860

0.04420

B1

Infos

# 7

196.15770

3.36270

B2

Infos

# 8

217.96980

0.00000

A2

Infos

# 9

269.64540

0.00000

A2

Infos

# 10

277.31430

0.33980

B1

Infos

# 11

286.91510

14.58330

B2

Infos

# 12

293.76890

0.00000

A2

Infos

# 13

303.68640

1.48630

A1

Infos

# 14

317.98310

0.38400

B1

Infos

# 15

341.84500

0.00000

A2

Infos

# 16

384.61510

2.37030

A1

Infos

# 17

394.51670

1.78420

B2

Infos

# 18

407.32830

2.03990

B1

Infos

# 19

422.76720

3.67640

A1

Infos

# 20

451.33750

0.00000

A2

Infos

# 21

456.97560

3.66610

B1

Infos

# 22

471.88190

0.82830

A1

Infos

# 23

479.61910

0.00000

A2

Infos

# 24

492.58060

2.40960

A1

Infos

# 25

493.91970

0.63650

B2

Infos

# 26

500.48080

6.12000

B1

Infos

# 27

546.22760

0.00000

A2

Infos

# 28

551.76960

1.77960

B2

Infos

# 29

590.62940

11.46360

B1

Infos

# 30

598.00070

0.24380

B2

Infos

# 31

598.69400

20.22370

A1

Infos

# 32

641.17780

0.09210

B2

Infos

# 33

655.32640

0.00000

A2

Infos

# 34

668.69610

2.66650

A1

Infos

# 35

685.19700

0.02580

B2

Infos

# 36

687.18500

6.99120

B1

Infos

# 37

693.94890

0.00000

A2

Infos

# 38

725.92890

5.77680

B2

Infos

# 39

749.10510

0.00000

A2

Infos

# 40

752.14910

31.56770

A1

Infos

# 41

754.85190

29.39930

B1

Infos

# 42

757.31380

30.50850

A1

Infos

# 43

793.45380

35.91060

B1

Infos

# 44

815.06420

42.55700

B2

Infos

# 45

818.54090

0.00000

A2

Infos

# 46

823.11220

0.12090

B1

Infos

# 47

850.65500

0.69050

B2

Infos

# 48

870.22480

8.44280

B1

Infos

# 49

870.71670

0.00000

A2

Infos

# 50

896.52540

0.00000

A2

Infos

# 51

910.86260

130.65280

B1

Infos

# 52

925.04630

33.32100

B2

Infos

# 53

963.49090

4.70530

A1

Infos

# 54

973.20610

0.00000

A2

Infos

# 55

977.61940

30.33080

B2

Infos

# 56

986.28920

1.59440

B1

Infos

# 57

993.73130

0.00000

A2

Infos

# 58

999.39710

0.81670

B1

Infos

# 59

1011.42200

0.00000

A2

Infos

# 60

1019.80820

0.05560

B1

Infos

# 61

1022.97340

0.00000

A2

Infos

# 62

1027.60930

0.00000

A2

Infos

# 63

1030.48370

0.29940

A1

Infos

# 64

1066.00600

30.03980

B2

Infos

# 65

1071.78310

55.57080

A1

Infos

# 66

1113.63840

5.53860

A1

Infos

# 67

1119.23270

0.44020

B2

Infos

# 68

1163.17080

7.53850

B2

Infos

# 69

1167.01480

15.38750

A1

Infos

# 70

1182.27610

1.40120

B2

Infos

# 71

1183.80080

102.48690

A1

Infos

# 72

1207.53100

0.53490

A1

Infos

# 73

1222.82750

0.04000

B2

Infos

# 74

1253.57920

3.28850

A1

Infos

# 75

1254.19880

0.00700

B2

Infos

# 76

1256.85990

106.06780

A1

Infos

# 77

1274.05040

11.69840

A1

Infos

# 78

1288.17990

0.20960

B2

Infos

# 79

1303.86120

5.24610

B2

Infos

# 80

1316.00230

300.55600

A1

Infos

# 81

1338.90470

193.08240

A1

Infos

# 82

1351.20870

28.85860

B2

Infos

# 83

1379.36390

205.58360

B2

Infos

# 84

1387.97320

181.80550

A1

Infos

# 85

1402.51690

48.78390

B2

Infos

# 86

1407.99150

0.32590

A1

Infos

# 87

1421.88990

22.67560

A1

Infos

# 88

1422.46280

79.88980

B2

Infos

# 89

1434.33520

1.81850

A1

Infos

# 90

1449.58210

14.44880

B2

Infos

# 91

1455.08900

115.35090

A1

Infos

# 92

1482.57660

5.91640

B2

Infos

# 93

1494.98140

17.68720

A1

Infos

# 94

1506.21500

46.18900

B2

Infos

# 95

1515.15750

18.43770

B2

Infos

# 96

1521.36630

1.81760

A1

Infos

# 97

1533.81230

88.96350

A1

Infos

# 98

1538.47250

99.68330

A1

Infos

# 99

1553.54250

98.98680

B2

Infos

# 100

1587.78790

60.24680

B2

Infos

# 101

1591.90250

112.17810

A1

Infos

# 102

1603.55730

252.57760

B2

Infos

# 103

1609.88450

293.40510

A1

Infos

# 104

1626.06600

313.03120

B2

Infos

# 105

1633.01010

43.06590

A1

Infos

# 106

1672.47330

42.41250

A1

Infos

# 107

3210.08860

0.00560

B2

Infos

# 108

3210.23160

0.01240

A1

Infos

# 109

3212.06850

3.43060

B2

Infos

# 110

3212.26960

0.01190

A1

Infos

# 111

3214.09350

0.68510

B2

Infos

# 112

3221.05000

0.72740

B2

Infos

# 113

3223.93070

1.28300

A1

Infos

# 114

3224.09260

7.05630

B2

Infos

# 115

3227.63010

2.81020

A1

Infos

# 116

3232.13550

2.14960

A1

Infos

# 117

3239.96990

0.07610

B2

Infos

# 118

3242.99080

0.02150

A1

Infos

# 119

3260.60840

0.50510

B2

Infos

# 120

3261.74600

0.14080

A1

Infos