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Dicoronylene+ (C48H20+)
Electronic States :

Energy
(eV)

-1841.60623

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00555
b
0.00120
c
0.00099

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

20.27900

0.00000

AU

Infos

# 2

24.26050

0.43820

B3U

Infos

# 3

59.95700

0.00000

B2G

Infos

# 4

93.77030

0.00000

B1G

Infos

# 5

94.53780

0.45210

B2U

Infos

# 6

100.84040

2.72350

B3U

Infos

# 7

112.02140

0.00000

AU

Infos

# 8

118.37700

0.00000

B2G

Infos

# 9

143.06210

10.51100

B3U

Infos

# 10

174.87230

0.00000

B1G

Infos

# 11

183.48970

0.00000

AG

Infos

# 12

189.83480

0.00000

B2G

Infos

# 13

214.38570

0.00000

AU

Infos

# 14

224.13060

0.00000

B3G

Infos

# 15

240.19990

0.01860

B3U

Infos

# 16

268.34040

0.00000

B2G

Infos

# 17

298.16300

0.00000

AU

Infos

# 18

300.22820

0.00000

B1G

Infos

# 19

308.44630

0.54620

B3U

Infos

# 20

317.04760

0.00000

B2G

Infos

# 21

323.42150

0.79540

B3U

Infos

# 22

325.59210

0.00000

B1G

Infos

# 23

359.27210

0.00000

AU

Infos

# 24

366.20510

0.00000

B3G

Infos

# 25

367.84010

31.31850

B1U

Infos

# 26

371.39880

0.00020

B2U

Infos

# 27

382.81660

0.00000

AG

Infos

# 28

401.55160

0.00000

B2G

Infos

# 29

401.94660

0.43300

B1U

Infos

# 30

415.93210

4.74740

B2U

Infos

# 31

425.67060

0.00000

AG

Infos

# 32

445.06840

0.00000

B3G

Infos

# 33

456.02590

0.00080

B3U

Infos

# 34

470.70440

0.00000

B2G

Infos

# 35

475.47070

0.00000

B1G

Infos

# 36

475.64130

0.00000

B3G

Infos

# 37

492.37190

1.85820

B1U

Infos

# 38

495.24790

0.00000

AU

Infos

# 39

498.90280

1.16520

B2U

Infos

# 40

513.45700

0.00000

AG

Infos

# 41

530.63000

4.94700

B2U

Infos

# 42

532.96990

4.02880

B1U

Infos

# 43

543.05720

0.00000

AU

Infos

# 44

544.15670

0.00000

B1G

Infos

# 45

549.23300

2.39610

B3U

Infos

# 46

557.26930

0.00000

AG

Infos

# 47

558.21850

0.00000

B2G

Infos

# 48

560.03350

0.00000

B3G

Infos

# 49

567.08030

0.00000

B1G

Infos

# 50

573.34220

0.00000

B2G

Infos

# 51

581.24360

40.64040

B3U

Infos

# 52

612.08750

7.97020

B1U

Infos

# 53

617.61400

10.92790

B3U

Infos

# 54

630.48120

0.00000

B3G

Infos

# 55

630.78440

0.00000

AG

Infos

# 56

638.37760

0.49680

B2U

Infos

# 57

654.80930

0.00000

B2G

Infos

# 58

673.82650

0.00000

AU

Infos

# 59

682.62320

0.55020

B1U

Infos

# 60

687.49520

0.00000

AG

Infos

# 61

696.07150

0.00000

B1G

Infos

# 62

698.47880

0.00000

B3G

Infos

# 63

722.34690

0.07580

B3U

Infos

# 64

732.30600

0.00000

AG

Infos

# 65

742.93430

3.94060

B2U

Infos

# 66

743.86820

1.10870

B1U

Infos

# 67

754.58970

0.00000

AU

Infos

# 68

765.25360

0.00000

B2G

Infos

# 69

765.67440

0.15660

B3U

Infos

# 70

774.46600

0.00000

B2G

Infos

# 71

785.15500

0.00000

B3G

Infos

# 72

792.08340

0.00000

B1G

Infos

# 73

793.61070

0.00000

AU

Infos

# 74

797.07430

0.00000

AG

Infos

# 75

801.78570

24.65920

B1U

Infos

# 76

815.63680

9.19070

B2U

Infos

# 77

820.20610

0.00000

AU

Infos

# 78

824.09070

0.00000

B1G

Infos

# 79

824.26390

0.00000

B3G

Infos

# 80

825.56770

0.14150

B1U

Infos

# 81

829.48390

12.92540

B3U

Infos

# 82

840.14360

0.00000

B2G

Infos

# 83

862.43190

0.00000

B1G

Infos

# 84

866.49350

0.00000

AU

Infos

# 85

882.73320

0.00000

B2G

Infos

# 86

884.06580

54.93360

B3U

Infos

# 87

893.07720

144.43480

B3U

Infos

# 88

911.17710

0.00000

B2G

Infos

# 89

912.48650

0.56040

B2U

Infos

# 90

926.51340

0.00000

AG

Infos

# 91

941.88160

0.00000

B1G

Infos

# 92

944.46520

0.00000

B3G

Infos

# 93

956.38130

99.23610

B3U

Infos

# 94

975.61670

0.00000

AU

Infos

# 95

980.47870

0.00000

B1G

Infos

# 96

989.42070

0.00000

AU

Infos

# 97

989.74020

0.00000

B2G

Infos

# 98

991.33930

1.06590

B3U

Infos

# 99

998.08610

0.00000

B1G

Infos

# 100

1002.57720

0.00000

B2G

Infos

# 101

1002.85310

0.04850

B3U

Infos

# 102

1003.26530

0.00000

AU

Infos

# 103

1018.45430

0.01600

B2U

Infos

# 104

1018.49740

0.00000

B3G

Infos

# 105

1019.13310

1.49840

B1U

Infos

# 106

1063.31320

0.00000

AG

Infos

# 107

1073.68250

49.10690

B1U

Infos

# 108

1080.13510

15.40020

B2U

Infos

# 109

1128.02030

0.00000

AG

Infos

# 110

1167.73810

0.00000

B3G

Infos

# 111

1169.29920

18.85600

B2U

Infos

# 112

1170.73180

0.00000

B3G

Infos

# 113

1170.82220

5.21020

B1U

Infos

# 114

1173.61050

14.14900

B2U

Infos

# 115

1176.00120

0.00000

AG

Infos

# 116

1184.75680

31.31960

B1U

Infos

# 117

1202.90160

0.00000

AG

Infos

# 118

1204.71150

206.45000

B1U

Infos

# 119

1208.43960

0.00000

B3G

Infos

# 120

1240.73810

0.00000

B3G

Infos

# 121

1242.07880

21.62840

B2U

Infos

# 122

1244.99610

169.97550

B1U

Infos

# 123

1246.14040

0.00000

AG

Infos

# 124

1247.97410

26.71190

B2U

Infos

# 125

1250.44140

0.00000

B3G

Infos

# 126

1258.05810

63.53990

B2U

Infos

# 127

1258.72210

0.00000

B3G

Infos

# 128

1269.58820

12.11220

B1U

Infos

# 129

1271.38480

0.00000

AG

Infos

# 130

1292.63820

0.00000

AG

Infos

# 131

1313.37840

0.00000

B2G

Infos

# 132

1333.18640

29.15490

B2U

Infos

# 133

1338.01310

0.00000

B3G

Infos

# 134

1339.71550

54.67360

B1U

Infos

# 135

1341.79700

0.00000

AG

Infos

# 136

1357.66850

65.77730

B2U

Infos

# 137

1386.56180

838.85870

B1U

Infos

# 138

1394.95660

22.66510

B2U

Infos

# 139

1397.08110

0.00000

AG

Infos

# 140

1398.32870

0.00000

B3G

Infos

# 141

1405.55400

13.79560

B1U

Infos

# 142

1413.04410

0.00000

AG

Infos

# 143

1423.75000

10.26200

B2U

Infos

# 144

1431.32110

61.57930

B1U

Infos

# 145

1438.25920

0.00000

AG

Infos

# 146

1440.52110

0.00000

B3G

Infos

# 147

1443.48410

12.73760

B1U

Infos

# 148

1444.12660

5.85380

B2U

Infos

# 149

1449.55080

0.00000

B3G

Infos

# 150

1453.11190

0.00000

B3G

Infos

# 151

1456.27250

0.00000

AG

Infos

# 152

1471.30010

0.01640

B2U

Infos

# 153

1475.89170

47.01010

B1U

Infos

# 154

1477.48170

0.00000

AG

Infos

# 155

1482.14410

0.00000

B3G

Infos

# 156

1486.59640

13.69590

B2U

Infos

# 157

1491.35340

86.39840

B1U

Infos

# 158

1499.39490

0.00000

AG

Infos

# 159

1511.07510

11.04190

B2U

Infos

# 160

1518.38390

5.47140

B1U

Infos

# 161

1526.88960

0.00000

B3G

Infos

# 162

1529.05990

0.03660

B2U

Infos

# 163

1534.62310

0.00000

AG

Infos

# 164

1547.82740

0.00000

B3G

Infos

# 165

1567.31900

2.59940

B2U

Infos

# 166

1583.58030

0.00000

B3G

Infos

# 167

1587.92440

0.92780

B1U

Infos

# 168

1591.75410

0.00000

AG

Infos

# 169

1610.93660

0.00000

B3G

Infos

# 170

1616.04940

37.50860

B2U

Infos

# 171

1620.33940

0.00000

AG

Infos

# 172

1624.75970

699.56860

B1U

Infos

# 173

1642.01440

0.00000

AG

Infos

# 174

1643.94260

882.01370

B1U

Infos

# 175

1647.44380

79.72570

B1U

Infos

# 176

1652.21220

0.42400

B2U

Infos

# 177

1654.72270

0.00000

AG

Infos

# 178

1654.75340

0.00000

B3G

Infos

# 179

3195.47640

0.00000

B3G

Infos

# 180

3195.51290

0.70620

B2U

Infos

# 181

3196.17370

0.00200

B1U

Infos

# 182

3196.27150

0.00000

AG

Infos

# 183

3196.82950

0.00000

B3G

Infos

# 184

3196.89540

0.05030

B2U

Infos

# 185

3197.57620

0.09030

B1U

Infos

# 186

3197.60080

0.00000

AG

Infos

# 187

3211.17760

0.00000

B3G

Infos

# 188

3211.27600

0.11090

B2U

Infos

# 189

3211.71370

0.40720

B1U

Infos

# 190

3211.91100

0.00000

AG

Infos

# 191

3212.90620

0.00000

B3G

Infos

# 192

3213.13920

35.50640

B2U

Infos

# 193

3213.76870

71.66700

B1U

Infos

# 194

3213.99990

0.00000

AG

Infos

# 195

3218.32440

1.12010

B1U

Infos

# 196

3218.41910

0.00000

B3G

Infos

# 197

3237.40640

7.50140

B2U

Infos

# 198

3237.91320

0.00000

AG

Infos