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Coronene++ (C24H12++)
Electronic States :

Energy
(eV)

-921.44749

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01123
b
0.01093
c
0.00554

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

83.95460

0.00020

AU

Infos

# 2

90.71430

0.38590

AU

Infos

# 3

122.00430

16.96030

AU

Infos

# 4

157.13230

0.00000

AG

Infos

# 5

212.30660

0.00000

AG

Infos

# 6

267.61380

0.00000

AG

Infos

# 7

281.74250

0.00020

AU

Infos

# 8

289.60340

0.00000

AG

Infos

# 9

292.27880

1.00030

AU

Infos

# 10

296.03730

0.00000

AG

Infos

# 11

370.10650

0.00000

AG

Infos

# 12

372.47870

0.13460

AU

Infos

# 13

382.46710

6.33140

AU

Infos

# 14

411.37410

0.00000

AG

Infos

# 15

428.63150

0.00000

AG

Infos

# 16

455.58660

3.23130

AU

Infos

# 17

460.04710

0.00040

AU

Infos

# 18

485.83350

0.00000

AG

Infos

# 19

487.49030

0.00000

AG

Infos

# 20

491.47230

0.00000

AG

Infos

# 21

505.64980

0.05760

AU

Infos

# 22

525.86450

3.98350

AU

Infos

# 23

547.87540

3.25750

AU

Infos

# 24

570.63130

27.73810

AU

Infos

# 25

599.78350

0.00000

AG

Infos

# 26

621.65590

0.00000

AG

Infos

# 27

657.51100

0.00000

AG

Infos

# 28

669.62630

8.78580

AU

Infos

# 29

675.69170

0.00000

AG

Infos

# 30

676.43610

0.00000

AG

Infos

# 31

682.83540

0.00000

AG

Infos

# 32

745.16850

0.49230

AU

Infos

# 33

759.98550

0.00000

AG

Infos

# 34

760.54170

39.75500

AU

Infos

# 35

764.01150

1.13910

AU

Infos

# 36

774.04600

0.71680

AU

Infos

# 37

797.34950

75.90410

AU

Infos

# 38

812.14560

0.00000

AG

Infos

# 39

825.60940

19.06720

AU

Infos

# 40

833.58790

0.58460

AU

Infos

# 41

858.50970

3.31980

AU

Infos

# 42

892.81730

0.00000

AG

Infos

# 43

897.72590

0.00000

AG

Infos

# 44

909.90870

0.00000

AG

Infos

# 45

919.07540

174.77870

AU

Infos

# 46

936.00420

0.00000

AG

Infos

# 47

990.48830

0.00070

AU

Infos

# 48

997.38500

0.00000

AG

Infos

# 49

999.92160

0.00000

AG

Infos

# 50

1007.74010

0.00000

AG

Infos

# 51

1018.78050

0.00920

AU

Infos

# 52

1019.39360

0.31350

AU

Infos

# 53

1025.05530

0.00000

AG

Infos

# 54

1066.97160

0.00000

AG

Infos

# 55

1069.75690

0.00000

AG

Infos

# 56

1121.57220

82.35880

AU

Infos

# 57

1150.30970

0.00000

AG

Infos

# 58

1160.49870

3.17490

AU

Infos

# 59

1173.26690

39.44310

AU

Infos

# 60

1178.57960

36.57770

AU

Infos

# 61

1225.18830

0.00000

AG

Infos

# 62

1227.28110

13.00250

AU

Infos

# 63

1238.35550

0.00000

AG

Infos

# 64

1255.76390

74.57080

AU

Infos

# 65

1259.54920

0.00000

AG

Infos

# 66

1270.13200

94.33850

AU

Infos

# 67

1283.30640

0.00000

AG

Infos

# 68

1337.53610

3.16850

AU

Infos

# 69

1356.44340

73.67120

AU

Infos

# 70

1360.15300

0.00000

AG

Infos

# 71

1405.32490

224.83950

AU

Infos

# 72

1409.09430

0.00000

AG

Infos

# 73

1427.97320

96.34170

AU

Infos

# 74

1440.68750

158.08810

AU

Infos

# 75

1447.17770

0.00000

AG

Infos

# 76

1449.63990

0.00000

AG

Infos

# 77

1452.31880

84.95640

AU

Infos

# 78

1460.16100

0.00000

AG

Infos

# 79

1499.98880

0.00000

AG

Infos

# 80

1500.68800

0.00000

AG

Infos

# 81

1501.39310

1.85800

AU

Infos

# 82

1526.38260

95.50640

AU

Infos

# 83

1548.10960

22.67220

AU

Infos

# 84

1577.06240

0.00000

AG

Infos

# 85

1586.42420

3.45560

AU

Infos

# 86

1595.99880

0.00000

AG

Infos

# 87

1600.57310

902.34330

AU

Infos

# 88

1606.16990

0.00000

AG

Infos

# 89

1638.11120

31.20540

AU

Infos

# 90

1652.24990

0.00000

AG

Infos

# 91

3211.22730

0.00000

AG

Infos

# 92

3211.64860

0.49210

AU

Infos

# 93

3212.16300

3.98030

AU

Infos

# 94

3212.68320

0.00000

AG

Infos

# 95

3212.76850

0.00000

AG

Infos

# 96

3213.11780

0.03740

AU

Infos

# 97

3221.61740

17.92150

AU

Infos

# 98

3221.62220

0.00000

AG

Infos

# 99

3225.94650

0.00000

AG

Infos

# 100

3226.09720

3.87440

AU

Infos

# 101

3227.86010

18.83170

AU

Infos

# 102

3228.04720

0.00000

AG

Infos