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Coronene+ (C24H12+)
Electronic States :

Energy
(eV)

-921.84445

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01117
b
0.01102
c
0.00555

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

87.47130

0.08410

B3U

Infos

# 2

91.31640

0.00000

AU

Infos

# 3

96.36690

0.00000

B3G

Infos

# 4

124.75800

11.61610

B3U

Infos

# 5

135.17200

0.00000

B2G

Infos

# 6

163.07730

0.00000

B1G

Infos

# 7

230.71080

0.00000

B2G

Infos

# 8

282.60620

0.00000

B2G

Infos

# 9

296.00730

0.22380

B3U

Infos

# 10

297.72540

0.00000

B1G

Infos

# 11

300.98700

0.00000

AU

Infos

# 12

367.59860

0.00000

AG

Infos

# 13

377.34220

0.29630

B1U

Infos

# 14

381.10430

7.84420

B2U

Infos

# 15

436.75300

0.00000

B2G

Infos

# 16

442.18680

0.00000

B1G

Infos

# 17

465.21200

2.05930

B2U

Infos

# 18

469.81390

0.00000

B3G

Infos

# 19

489.11300

0.00000

AG

Infos

# 20

490.40950

0.00000

AG

Infos

# 21

506.23000

0.00000

AU

Infos

# 22

509.66170

0.68090

B3U

Infos

# 23

533.24500

0.00000

AU

Infos

# 24

553.68300

0.94200

B1U

Infos

# 25

569.97500

32.57440

B3U

Infos

# 26

625.61040

0.00000

B3G

Infos

# 27

668.31460

0.00000

B2G

Infos

# 28

672.82010

0.00000

B1G

Infos

# 29

673.58050

0.88800

B1U

Infos

# 30

681.71280

0.00000

B3G

Infos

# 31

684.39970

0.00000

AG

Infos

# 32

716.48660

0.00000

B2G

Infos

# 33

749.81110

0.00040

B3U

Infos

# 34

753.26300

0.00000

B3G

Infos

# 35

767.33710

6.27420

B2U

Infos

# 36

768.60080

0.00000

AU

Infos

# 37

770.92580

0.00350

B1U

Infos

# 38

798.95190

0.00000

B1G

Infos

# 39

806.42920

29.42730

B2U

Infos

# 40

826.32310

3.52940

B1U

Infos

# 41

828.50180

0.61220

B3U

Infos

# 42

843.31910

0.00000

AU

Infos

# 43

878.63170

0.00000

B1G

Infos

# 44

880.97900

0.00000

B2G

Infos

# 45

901.48160

186.11160

B3U

Infos

# 46

931.70460

0.00000

B3G

Infos

# 47

976.29100

0.00000

AU

Infos

# 48

984.88170

0.00000

B1G

Infos

# 49

990.69490

0.00000

B2G

Infos

# 50

999.77860

0.37980

B3U

Infos

# 51

1004.50040

0.00000

AU

Infos

# 52

1007.97190

0.00000

B2G

Infos

# 53

1013.34790

0.00000

AG

Infos

# 54

1021.62830

0.00000

B3G

Infos

# 55

1063.15010

0.00000

AG

Infos

# 56

1153.46990

7.16630

B1U

Infos

# 57

1157.99850

6.46890

B2U

Infos

# 58

1167.61230

36.08180

B2U

Infos

# 59

1182.85090

0.57030

B1U

Infos

# 60

1186.90310

0.00000

AG

Infos

# 61

1201.03230

0.00000

B3G

Infos

# 62

1236.61360

0.03080

B1U

Infos

# 63

1239.92950

78.42550

B2U

Infos

# 64

1248.44490

0.00000

AG

Infos

# 65

1252.12620

13.98520

B2U

Infos

# 66

1255.71700

0.00000

B3G

Infos

# 67

1272.39080

0.00000

AG

Infos

# 68

1324.02170

0.00000

B3G

Infos

# 69

1337.82730

41.81110

B2U

Infos

# 70

1345.18310

9.97740

B1U

Infos

# 71

1408.85920

0.00000

AG

Infos

# 72

1409.96130

58.37650

B2U

Infos

# 73

1411.94900

297.06600

B1U

Infos

# 74

1439.04220

0.00000

B3G

Infos

# 75

1439.45010

32.23830

B2U

Infos

# 76

1444.03410

7.19320

B1U

Infos

# 77

1444.94710

0.00000

AG

Infos

# 78

1465.45450

0.00000

B3G

Infos

# 79

1489.97310

0.00000

AG

Infos

# 80

1505.79450

0.00000

AG

Infos

# 81

1511.99760

1.11420

B2U

Infos

# 82

1514.25020

1.77990

B1U

Infos

# 83

1524.06870

0.00000

B3G

Infos

# 84

1553.13830

36.54160

B2U

Infos

# 85

1572.73970

24.77150

B1U

Infos

# 86

1577.49210

0.00000

B3G

Infos

# 87

1613.94000

407.62930

B1U

Infos

# 88

1619.55810

0.00000

AG

Infos

# 89

1637.96230

13.48370

B2U

Infos

# 90

1672.25170

0.00000

AG

Infos

# 91

3201.92550

0.00000

B3G

Infos

# 92

3202.49750

0.00060

B2U

Infos

# 93

3203.32670

0.48640

B1U

Infos

# 94

3204.04850

0.00000

AG

Infos

# 95

3204.23910

0.00000

B3G

Infos

# 96

3204.43630

0.19510

B1U

Infos

# 97

3216.84860

0.59660

B2U

Infos

# 98

3216.95050

0.00000

B3G

Infos

# 99

3217.49220

0.00000

AG

Infos

# 100

3218.04850

6.16780

B1U

Infos

# 101

3219.81050

7.27410

B2U

Infos

# 102

3220.23330

0.00000

AG

Infos