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Coronene++ (C24H12++)
Electronic States :

Energy
(eV)

-921.45198

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01108
b
0.01108
c
0.00554

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

88.11270

0.00020

AU

Infos

# 2

88.11890

0.00020

AU

Infos

# 3

123.19230

17.78930

AU

Infos

# 4

159.77820

0.00000

AG

Infos

# 5

213.77900

0.00000

AG

Infos

# 6

285.31990

0.00000

AG

Infos

# 7

285.32630

0.00000

AG

Infos

# 8

292.45010

0.00100

AU

Infos

# 9

292.45210

0.00100

AU

Infos

# 10

369.02080

0.00000

AG

Infos

# 11

369.02350

0.00000

AG

Infos

# 12

375.21050

0.02290

AU

Infos

# 13

375.21700

0.02290

AU

Infos

# 14

424.56710

0.00000

AG

Infos

# 15

424.57810

0.00000

AG

Infos

# 16

455.02520

0.00000

AU

Infos

# 17

485.57150

0.00000

AU

Infos

# 18

489.19820

0.00000

AG

Infos

# 19

490.32400

0.00000

AG

Infos

# 20

490.32980

0.00000

AG

Infos

# 21

510.27310

0.18690

AU

Infos

# 22

510.29280

0.18690

AU

Infos

# 23

548.46820

0.09460

AU

Infos

# 24

570.68010

30.38310

AU

Infos

# 25

611.18170

0.00000

AG

Infos

# 26

621.80380

0.00000

AG

Infos

# 27

666.77310

0.00000

AG

Infos

# 28

666.77400

0.00000

AG

Infos

# 29

671.04990

0.00090

AU

Infos

# 30

682.61240

0.00000

AG

Infos

# 31

682.61420

0.00000

AG

Infos

# 32

758.69770

0.64380

AU

Infos

# 33

758.70530

0.64470

AU

Infos

# 34

759.63700

0.00000

AG

Infos

# 35

761.18220

8.21700

AU

Infos

# 36

761.18250

8.21420

AU

Infos

# 37

808.89560

15.26690

AU

Infos

# 38

808.89920

15.26830

AU

Infos

# 39

809.83200

0.00000

AG

Infos

# 40

841.27500

0.07120

AU

Infos

# 41

841.27750

0.07120

AU

Infos

# 42

888.22910

0.00000

AG

Infos

# 43

888.23040

0.00000

AG

Infos

# 44

912.74820

172.16880

AU

Infos

# 45

932.02830

0.00000

AG

Infos

# 46

985.06260

0.00000

AU

Infos

# 47

998.68710

0.00000

AG

Infos

# 48

998.68860

0.00000

AG

Infos

# 49

1008.14840

0.00000

AG

Infos

# 50

1008.15410

0.00000

AG

Infos

# 51

1013.40940

0.00950

AU

Infos

# 52

1013.41370

0.00950

AU

Infos

# 53

1019.76300

0.00000

AG

Infos

# 54

1071.57850

0.00000

AG

Infos

# 55

1146.60140

39.25560

AU

Infos

# 56

1146.60480

39.25640

AU

Infos

# 57

1154.94000

0.00000

AU

Infos

# 58

1180.74010

0.00000

AG

Infos

# 59

1180.74340

0.00000

AG

Infos

# 60

1187.97240

0.03790

AU

Infos

# 61

1232.47260

5.53620

AU

Infos

# 62

1232.47600

5.54120

AU

Infos

# 63

1255.69300

0.00000

AU

Infos

# 64

1256.77370

0.00000

AG

Infos

# 65

1261.58150

0.00000

AG

Infos

# 66

1262.13570

0.00000

AG

Infos

# 67

1262.13690

0.00000

AG

Infos

# 68

1335.65760

51.65860

AU

Infos

# 69

1335.66690

51.65750

AU

Infos

# 70

1399.54410

666.93310

AU

Infos

# 71

1399.55590

666.99270

AU

Infos

# 72

1418.03660

0.00050

AU

Infos

# 73

1421.67170

0.00000

AG

Infos

# 74

1443.93250

0.00000

AG

Infos

# 75

1443.93740

0.00000

AG

Infos

# 76

1450.05750

0.00160

AU

Infos

# 77

1474.00540

0.00000

AG

Infos

# 78

1474.00630

0.00000

AG

Infos

# 79

1503.84190

0.00000

AG

Infos

# 80

1503.86140

0.00000

AG

Infos

# 81

1511.06380

27.01350

AU

Infos

# 82

1511.06640

27.03550

AU

Infos

# 83

1512.35650

0.00010

AU

Infos

# 84

1530.43060

0.00430

AU

Infos

# 85

1536.56900

205.83040

AU

Infos

# 86

1536.57750

205.78450

AU

Infos

# 87

1555.67040

0.00000

AG

Infos

# 88

1578.89440

0.00000

AG

Infos

# 89

1660.67550

0.00000

AG

Infos

# 90

1660.69590

0.00000

AG

Infos

# 91

3211.81280

0.00000

AG

Infos

# 92

3212.56750

2.07340

AU

Infos

# 93

3212.56990

2.07330

AU

Infos

# 94

3213.62940

0.00000

AG

Infos

# 95

3213.63040

0.00000

AG

Infos

# 96

3213.71190

0.00070

AU

Infos

# 97

3223.14260

0.00000

AU

Infos

# 98

3223.50430

0.00000

AG

Infos

# 99

3223.50690

0.00000

AG

Infos

# 100

3224.54710

16.91540

AU

Infos

# 101

3224.54840

16.91450

AU

Infos

# 102

3225.26760

0.00000

AG

Infos