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Benzo[a]coronene (C28H14)
Electronic States :

Energy
(eV)

-1075.77696

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01057
b
0.00577
c
0.00374

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

45.59610

0.12630

B1

Infos

# 2

72.16670

0.00000

A2

Infos

# 3

113.44900

3.28890

B1

Infos

# 4

115.67170

0.00000

A2

Infos

# 5

135.85880

2.46020

B1

Infos

# 6

201.37000

0.03270

B1

Infos

# 7

221.25410

0.73670

B2

Infos

# 8

245.58890

0.00000

A2

Infos

# 9

294.71780

0.00120

B1

Infos

# 10

300.35630

0.00000

A2

Infos

# 11

307.88430

0.01440

A1

Infos

# 12

329.39390

0.68980

B1

Infos

# 13

342.01850

0.00000

A2

Infos

# 14

346.81740

0.00720

B2

Infos

# 15

384.02820

2.71970

A1

Infos

# 16

414.63150

1.03000

B2

Infos

# 17

427.06400

0.53960

A1

Infos

# 18

438.14410

1.69870

B1

Infos

# 19

477.77420

0.00000

A2

Infos

# 20

483.26390

0.19040

A1

Infos

# 21

485.30720

9.61680

B1

Infos

# 22

494.88940

0.15300

A1

Infos

# 23

501.60220

0.90080

B2

Infos

# 24

538.01240

0.00000

A2

Infos

# 25

554.98350

0.38970

B2

Infos

# 26

556.55990

5.49010

B1

Infos

# 27

565.69290

0.00000

A2

Infos

# 28

596.43260

8.55100

B1

Infos

# 29

605.85770

3.07890

A1

Infos

# 30

608.39080

0.81190

B2

Infos

# 31

631.02090

0.00000

A2

Infos

# 32

648.30250

0.62400

B2

Infos

# 33

675.27650

3.71850

A1

Infos

# 34

682.90780

0.00000

A2

Infos

# 35

688.47330

0.29350

B2

Infos

# 36

693.81420

9.04060

B1

Infos

# 37

739.66230

1.80500

B2

Infos

# 38

761.25970

4.08470

A1

Infos

# 39

770.02570

76.61370

B1

Infos

# 40

776.05280

0.00000

A2

Infos

# 41

783.63840

1.35430

B1

Infos

# 42

783.73550

7.40830

A1

Infos

# 43

787.61190

0.00000

A2

Infos

# 44

828.22370

0.02970

B2

Infos

# 45

834.08440

0.43190

B1

Infos

# 46

834.17600

0.00000

A2

Infos

# 47

849.53110

6.02380

B1

Infos

# 48

860.51340

0.00000

A2

Infos

# 49

862.66120

2.77770

B2

Infos

# 50

868.91140

0.00000

A2

Infos

# 51

879.98610

150.14610

B1

Infos

# 52

957.25910

0.00180

B2

Infos

# 53

959.78170

2.39840

B1

Infos

# 54

963.40800

0.00000

A2

Infos

# 55

966.75540

0.20040

A1

Infos

# 56

971.69330

0.42540

B1

Infos

# 57

974.50430

0.00000

A2

Infos

# 58

985.23200

0.18210

B1

Infos

# 59

988.83520

0.00000

A2

Infos

# 60

993.02250

0.00000

A2

Infos

# 61

1024.57880

0.16220

A1

Infos

# 62

1042.46140

0.04560

B2

Infos

# 63

1066.64770

10.66670

A1

Infos

# 64

1092.73090

0.00000

A2

Infos

# 65

1104.29120

0.33750

A1

Infos

# 66

1127.90650

1.69280

B2

Infos

# 67

1163.57590

7.85850

B2

Infos

# 68

1169.07930

3.26010

A1

Infos

# 69

1170.17480

2.10660

A1

Infos

# 70

1180.80420

1.42660

B2

Infos

# 71

1189.95330

3.57920

A1

Infos

# 72

1200.83470

0.83840

B2

Infos

# 73

1231.69750

0.05040

A1

Infos

# 74

1246.00300

1.90210

B2

Infos

# 75

1246.31380

0.97900

A1

Infos

# 76

1251.31010

0.23430

A1

Infos

# 77

1258.49270

0.18490

B2

Infos

# 78

1274.20910

2.72910

A1

Infos

# 79

1284.81700

18.35710

B2

Infos

# 80

1326.34880

6.83050

B2

Infos

# 81

1331.72650

8.94510

A1

Infos

# 82

1363.20130

11.32860

B2

Infos

# 83

1373.39590

3.90200

A1

Infos

# 84

1396.85640

0.02410

A1

Infos

# 85

1411.90450

0.07370

A1

Infos

# 86

1419.67500

0.19650

B2

Infos

# 87

1435.33860

0.00440

B2

Infos

# 88

1435.99280

1.37450

A1

Infos

# 89

1447.91320

1.32110

A1

Infos

# 90

1448.52200

0.44610

B2

Infos

# 91

1459.84370

0.08080

B2

Infos

# 92

1468.86440

4.02280

A1

Infos

# 93

1488.54510

5.90250

A1

Infos

# 94

1502.06220

0.75830

B2

Infos

# 95

1516.28700

14.20530

A1

Infos

# 96

1530.02890

3.15940

B2

Infos

# 97

1542.73300

2.47630

A1

Infos

# 98

1574.63620

0.00730

B2

Infos

# 99

1581.30160

0.56940

A1

Infos

# 100

1604.60810

0.07840

B2

Infos

# 101

1631.80680

0.04680

A1

Infos

# 102

1652.09040

2.34940

B2

Infos

# 103

1654.62280

1.30680

A1

Infos

# 104

1661.08870

0.49900

B2

Infos

# 105

1662.22890

2.07950

A1

Infos

# 106

1666.84760

4.67810

B2

Infos

# 107

3180.72350

0.77890

B2

Infos

# 108

3182.26500

0.94820

A1

Infos

# 109

3183.14090

0.56710

B2

Infos

# 110

3187.91220

1.67330

B2

Infos

# 111

3189.07580

0.04070

A1

Infos

# 112

3189.65840

12.78220

B2

Infos

# 113

3199.11530

2.53960

A1

Infos

# 114

3200.89840

41.39560

B2

Infos

# 115

3202.32400

44.51810

A1

Infos

# 116

3204.75740

14.85150

A1

Infos

# 117

3218.35470

0.02480

B2

Infos

# 118

3221.52490

1.63630

A1

Infos

# 119

3238.52070

29.98590

B2

Infos

# 120

3240.49900

17.82190

A1

Infos