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Dicoronylene++ (C48H20++)
Electronic States :

Energy
(eV)

-1841.26463

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00557
b
0.00119
c
0.00098

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

19.57500

0.00000

A2

Infos

# 2

24.46310

0.93940

B1

Infos

# 3

60.04370

0.05100

B1

Infos

# 4

91.89200

0.00000

A2

Infos

# 5

94.12510

0.10130

B2

Infos

# 6

100.49630

4.61250

B1

Infos

# 7

109.67800

0.00000

A2

Infos

# 8

116.92260

0.03820

B1

Infos

# 9

141.62310

12.80110

B1

Infos

# 10

172.48690

0.00000

A2

Infos

# 11

182.18160

0.64750

A1

Infos

# 12

185.76600

0.00240

B1

Infos

# 13

211.23710

0.00000

A2

Infos

# 14

218.83550

0.00010

B2

Infos

# 15

235.63710

0.00230

B1

Infos

# 16

265.62240

0.03990

B1

Infos

# 17

284.71780

0.00000

A2

Infos

# 18

297.65340

0.00000

A2

Infos

# 19

305.24970

0.13930

B1

Infos

# 20

311.41170

0.42130

B1

Infos

# 21

320.92720

0.00000

A2

Infos

# 22

322.06830

0.87600

B1

Infos

# 23

346.20800

4.56620

B2

Infos

# 24

355.34280

0.00000

A2

Infos

# 25

357.72610

65.52050

A1

Infos

# 26

369.66390

0.07560

B2

Infos

# 27

382.34170

1.45960

A1

Infos

# 28

400.91060

20.50070

A1

Infos

# 29

401.64190

0.02110

B1

Infos

# 30

410.83870

1.56560

B2

Infos

# 31

425.91670

0.13890

A1

Infos

# 32

438.64510

0.03510

B1

Infos

# 33

441.58590

1.89030

B2

Infos

# 34

452.89620

0.00350

B1

Infos

# 35

462.61060

0.10250

B1

Infos

# 36

463.19900

0.00000

A2

Infos

# 37

468.98470

0.57700

B2

Infos

# 38

483.32420

0.00000

A2

Infos

# 39

489.82130

0.03300

B1

Infos

# 40

491.93390

8.88520

A1

Infos

# 41

497.73940

0.04290

B2

Infos

# 42

512.54860

0.82110

A1

Infos

# 43

512.67590

0.00000

A2

Infos

# 44

526.15890

0.91090

B2

Infos

# 45

530.71530

3.28690

A1

Infos

# 46

536.89470

0.00000

A2

Infos

# 47

550.97750

0.00000

A2

Infos

# 48

554.67140

0.81580

A1

Infos

# 49

558.44160

0.16310

B2

Infos

# 50

564.67270

13.84680

B1

Infos

# 51

568.89200

15.23200

B1

Infos

# 52

604.65190

21.99970

B1

Infos

# 53

609.32500

0.45460

A1

Infos

# 54

626.85650

0.18000

B2

Infos

# 55

629.25810

0.03690

A1

Infos

# 56

635.47870

0.42140

B2

Infos

# 57

644.61840

0.01150

B1

Infos

# 58

668.89480

0.00000

A2

Infos

# 59

681.14530

0.13990

A1

Infos

# 60

685.89100

0.00000

A2

Infos

# 61

685.89190

5.61200

A1

Infos

# 62

695.96360

0.57790

B2

Infos

# 63

703.20630

0.00650

B1

Infos

# 64

726.22150

0.01970

B1

Infos

# 65

727.50700

3.66260

A1

Infos

# 66

739.05170

0.00310

B1

Infos

# 67

740.31010

0.36580

B2

Infos

# 68

740.52910

1.17010

A1

Infos

# 69

743.47750

0.00000

A2

Infos

# 70

771.17710

0.18790

B1

Infos

# 71

774.42830

0.00000

A2

Infos

# 72

781.52860

0.00200

B2

Infos

# 73

792.50340

0.00000

A2

Infos

# 74

793.27950

2.52880

A1

Infos

# 75

799.04830

6.80300

A1

Infos

# 76

811.64910

18.24040

B2

Infos

# 77

816.34350

61.35730

A1

Infos

# 78

819.95900

0.00000

A2

Infos

# 79

820.47700

0.00000

A2

Infos

# 80

825.30840

0.02450

B2

Infos

# 81

833.59240

8.59490

B1

Infos

# 82

845.28680

1.45280

B1

Infos

# 83

867.26010

0.00000

A2

Infos

# 84

872.60590

0.00000

A2

Infos

# 85

873.60700

3.54370

B1

Infos

# 86

887.20170

3.35040

B1

Infos

# 87

893.80230

144.15930

B1

Infos

# 88

911.73760

1.48590

B2

Infos

# 89

914.77920

0.00020

B1

Infos

# 90

920.22800

28.67530

A1

Infos

# 91

939.61350

0.00000

A2

Infos

# 92

943.91510

0.03580

B2

Infos

# 93

946.65880

134.86280

B1

Infos

# 94

977.84130

0.00000

A2

Infos

# 95

987.63130

0.00000

A2

Infos

# 96

994.24550

0.00000

A2

Infos

# 97

995.30100

0.00220

B1

Infos

# 98

997.86130

0.01960

B1

Infos

# 99

1000.66590

17.17190

B2

Infos

# 100

1005.26300

0.00000

A2

Infos

# 101

1007.54610

0.00000

A2

Infos

# 102

1011.00100

0.01780

B1

Infos

# 103

1012.44650

125.65860

A1

Infos

# 104

1012.66070

0.08070

B1

Infos

# 105

1018.48610

3.57080

B2

Infos

# 106

1063.76650

12.13160

A1

Infos

# 107

1077.10030

160.17270

A1

Infos

# 108

1078.09000

0.12530

B2

Infos

# 109

1120.11780

81.25750

B2

Infos

# 110

1127.11610

0.42310

A1

Infos

# 111

1159.23960

2.63840

B2

Infos

# 112

1162.77760

360.09250

A1

Infos

# 113

1170.02460

2.16190

B2

Infos

# 114

1175.61700

2.97920

B2

Infos

# 115

1175.86120

13.16610

A1

Infos

# 116

1181.87910

0.46420

A1

Infos

# 117

1200.79400

50.31520

A1

Infos

# 118

1208.08800

2.53090

B2

Infos

# 119

1210.53000

1.69000

A1

Infos

# 120

1218.57290

4.69060

B2

Infos

# 121

1240.42820

280.64410

A1

Infos

# 122

1242.24830

6.47580

B2

Infos

# 123

1248.06490

29.74110

B2

Infos

# 124

1251.41860

139.45640

A1

Infos

# 125

1251.92950

2.81050

B2

Infos

# 126

1257.33680

17.46330

A1

Infos

# 127

1258.18390

6.96280

B2

Infos

# 128

1258.78970

35.69260

B2

Infos

# 129

1267.09600

64.66150

A1

Infos

# 130

1290.66000

0.13610

B1

Infos

# 131

1290.97060

80.51590

A1

Infos

# 132

1320.26590

0.28460

A1

Infos

# 133

1328.13230

6.58730

B2

Infos

# 134

1334.71190

18.34720

B2

Infos

# 135

1336.42420

55.01470

A1

Infos

# 136

1346.40100

26.13730

B2

Infos

# 137

1365.95280

0.17070

B2

Infos

# 138

1391.12460

159.59320

A1

Infos

# 139

1394.16540

18.82940

B2

Infos

# 140

1394.34440

376.29060

A1

Infos

# 141

1400.35250

5.28780

A1

Infos

# 142

1411.42140

116.22610

A1

Infos

# 143

1411.69960

4.08720

B2

Infos

# 144

1416.26490

328.43100

B2

Infos

# 145

1421.96660

220.98440

A1

Infos

# 146

1427.22030

493.97960

A1

Infos

# 147

1432.28970

20.08640

B2

Infos

# 148

1440.18200

20.52740

A1

Infos

# 149

1443.27550

21.43890

B2

Infos

# 150

1448.17930

1.37600

B2

Infos

# 151

1454.40300

15.45630

A1

Infos

# 152

1460.82830

14.59760

A1

Infos

# 153

1467.87660

33.09570

B2

Infos

# 154

1468.75010

203.95700

A1

Infos

# 155

1479.14010

0.13550

B2

Infos

# 156

1486.81190

2.79290

A1

Infos

# 157

1490.40820

0.25970

B2

Infos

# 158

1497.22300

68.96390

A1

Infos

# 159

1502.18530

2.64530

B2

Infos

# 160

1516.95960

21.34500

A1

Infos

# 161

1520.29850

18.56250

B2

Infos

# 162

1527.95630

10.19140

A1

Infos

# 163

1531.17470

0.05380

B2

Infos

# 164

1538.74570

0.02770

B2

Infos

# 165

1558.94260

60.23100

B2

Infos

# 166

1564.87410

0.18850

B2

Infos

# 167

1573.87250

2.12580

A1

Infos

# 168

1576.96580

3.90530

B2

Infos

# 169

1579.08700

220.19850

A1

Infos

# 170

1582.45510

179.48940

A1

Infos

# 171

1583.73530

250.37530

B2

Infos

# 172

1594.73760

749.93870

A1

Infos

# 173

1614.05280

46.35790

B2

Infos

# 174

1619.01800

32.92220

A1

Infos

# 175

1623.58390

152.24210

A1

Infos

# 176

1629.05770

186.98480

A1

Infos

# 177

1640.61080

1.37850

B2

Infos

# 178

1650.09670

5.05780

A1

Infos

# 179

3203.96200

0.12960

B2

Infos

# 180

3204.20650

0.23350

A1

Infos

# 181

3205.23610

0.08980

B2

Infos

# 182

3206.35830

1.21900

A1

Infos

# 183

3206.80160

0.24530

B2

Infos

# 184

3206.98010

0.01160

A1

Infos

# 185

3208.58810

0.20510

B2

Infos

# 186

3209.20940

0.13300

A1

Infos

# 187

3218.36190

0.21930

B2

Infos

# 188

3218.65230

0.00030

A1

Infos

# 189

3219.59980

0.10600

B2

Infos

# 190

3219.65750

0.11570

A1

Infos

# 191

3219.91920

1.96160

B2

Infos

# 192

3220.59640

11.01350

A1

Infos

# 193

3222.21910

0.05220

B2

Infos

# 194

3223.24750

1.86970

A1

Infos

# 195

3223.30820

0.39690

B2

Infos

# 196

3223.81140

3.35850

A1

Infos

# 197

3241.96520

2.42330

B2

Infos

# 198

3242.37450

0.95800

A1

Infos