Loading...
Pentarylene+ (C50H24+)
Electronic States :

Energy
(eV)

-1920.19360

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00831
b
0.00069
c
0.00064

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

13.81160

0.27000

B3U

Infos

# 2

18.03080

0.00000

AU

Infos

# 3

34.56640

0.00000

B1G

Infos

# 4

36.87260

0.00000

B2G

Infos

# 5

51.15270

0.00000

AU

Infos

# 6

65.61750

0.19490

B2U

Infos

# 7

66.14700

0.00000

B1G

Infos

# 8

68.27290

0.29820

B3U

Infos

# 9

124.47440

0.00000

B2G

Infos

# 10

128.61410

0.37580

B3U

Infos

# 11

147.76810

0.00000

B3G

Infos

# 12

150.15360

0.00000

AG

Infos

# 13

165.64140

0.00000

B2G

Infos

# 14

175.60060

0.27600

B3U

Infos

# 15

180.40720

0.00000

B2G

Infos

# 16

181.08770

17.15300

B3U

Infos

# 17

218.45450

0.00000

AU

Infos

# 18

221.00710

0.00000

B1G

Infos

# 19

235.19880

0.03070

B2U

Infos

# 20

254.22850

0.00000

AU

Infos

# 21

258.94660

1.03830

B3U

Infos

# 22

293.85840

25.34450

B1U

Infos

# 23

295.01520

0.00000

B1G

Infos

# 24

297.29430

0.00000

B2G

Infos

# 25

308.70950

0.00000

B3G

Infos

# 26

346.81240

0.00000

AU

Infos

# 27

347.90470

1.23470

B3U

Infos

# 28

378.13390

0.00000

B3G

Infos

# 29

378.69440

0.10250

B2U

Infos

# 30

393.27480

0.00000

B2G

Infos

# 31

418.21650

0.00000

AG

Infos

# 32

423.43290

0.00000

B3G

Infos

# 33

424.40850

0.20920

B2U

Infos

# 34

435.89560

0.00000

B1G

Infos

# 35

440.49070

9.52780

B1U

Infos

# 36

451.44670

0.00000

AG

Infos

# 37

465.53750

0.00000

AU

Infos

# 38

468.55920

0.00000

B2G

Infos

# 39

468.56860

2.01130

B3U

Infos

# 40

487.17170

0.97440

B1U

Infos

# 41

493.18870

0.00000

B2G

Infos

# 42

494.46540

1.01460

B3U

Infos

# 43

508.53100

0.00000

AG

Infos

# 44

517.19390

0.00000

B2G

Infos

# 45

519.64670

0.00000

B1G

Infos

# 46

522.87420

5.24260

B1U

Infos

# 47

533.77040

0.00000

B3G

Infos

# 48

538.09720

2.13440

B2U

Infos

# 49

547.65410

0.00000

AG

Infos

# 50

555.72160

0.08610

B2U

Infos

# 51

557.95250

11.71340

B1U

Infos

# 52

559.54440

0.00000

B3G

Infos

# 53

566.84920

0.00000

AU

Infos

# 54

575.19750

0.00000

AG

Infos

# 55

587.63290

0.00000

B3G

Infos

# 56

591.06670

3.47950

B3U

Infos

# 57

603.11030

0.00000

B1G

Infos

# 58

610.32610

0.00000

B2G

Infos

# 59

632.32550

0.09870

B2U

Infos

# 60

644.40950

0.00000

AU

Infos

# 61

649.17540

0.00000

B1G

Infos

# 62

673.09230

0.12010

B1U

Infos

# 63

680.79550

0.00000

AG

Infos

# 64

683.09230

0.00000

AU

Infos

# 65

683.45420

20.86700

B3U

Infos

# 66

685.62650

5.01440

B1U

Infos

# 67

697.18050

0.00000

B3G

Infos

# 68

711.34340

0.00000

B1G

Infos

# 69

731.15850

0.00000

B2G

Infos

# 70

746.10150

0.00000

AU

Infos

# 71

756.94160

0.27480

B2U

Infos

# 72

759.63590

10.08320

B3U

Infos

# 73

780.62930

58.10330

B3U

Infos

# 74

780.96720

0.00000

B2G

Infos

# 75

787.25940

55.27740

B1U

Infos

# 76

790.40700

0.00000

B1G

Infos

# 77

791.90320

0.00000

AU

Infos

# 78

797.01370

0.00000

AG

Infos

# 79

803.06850

14.69320

B1U

Infos

# 80

807.93650

0.00000

AG

Infos

# 81

817.15730

3.51540

B1U

Infos

# 82

821.50740

0.00000

B3G

Infos

# 83

832.82440

0.00000

B2G

Infos

# 84

832.85660

2.83020

B3U

Infos

# 85

833.83220

0.00000

AG

Infos

# 86

841.74550

0.00000

B2G

Infos

# 87

844.52200

299.38350

B3U

Infos

# 88

847.34570

0.00000

B1G

Infos

# 89

857.42430

0.00000

AU

Infos

# 90

860.45720

0.00000

B1G

Infos

# 91

887.56210

0.34170

B2U

Infos

# 92

896.79210

13.01220

B1U

Infos

# 93

920.64930

0.00000

AU

Infos

# 94

920.69370

0.00000

B1G

Infos

# 95

936.34800

0.00000

B2G

Infos

# 96

936.56270

4.94940

B3U

Infos

# 97

960.71220

0.00000

B3G

Infos

# 98

967.16490

0.00000

B2G

Infos

# 99

970.65190

0.00000

AG

Infos

# 100

973.50020

0.01750

B3U

Infos

# 101

976.57090

0.02020

B3U

Infos

# 102

978.93100

0.00000

AU

Infos

# 103

979.05740

0.00000

B2G

Infos

# 104

983.05980

0.00000

B1G

Infos

# 105

990.54190

0.00000

AU

Infos

# 106

993.22830

0.00000

B2G

Infos

# 107

996.86060

0.00000

B1G

Infos

# 108

997.09340

0.00000

AU

Infos

# 109

1004.46670

1.00780

B3U

Infos

# 110

1004.76290

0.00000

B2G

Infos

# 111

1006.10670

1.50470

B2U

Infos

# 112

1032.80180

0.05660

B3U

Infos

# 113

1040.66230

7.47020

B1U

Infos

# 114

1052.93610

0.00000

B3G

Infos

# 115

1077.41970

1.98530

B2U

Infos

# 116

1090.46540

0.00000

B3G

Infos

# 117

1107.95330

0.00000

AG

Infos

# 118

1108.53470

0.00000

B2G

Infos

# 119

1113.93210

2.67070

B2U

Infos

# 120

1121.83840

0.87240

B1U

Infos

# 121

1123.16390

0.00000

AG

Infos

# 122

1154.02950

0.00000

B3G

Infos

# 123

1164.93800

8.61450

B2U

Infos

# 124

1178.59700

0.00000

B3G

Infos

# 125

1181.07540

2.38920

B1U

Infos

# 126

1182.08480

0.00000

AG

Infos

# 127

1194.31400

0.00000

B3G

Infos

# 128

1197.03180

0.19400

B2U

Infos

# 129

1203.33100

0.00000

AG

Infos

# 130

1209.89320

0.12450

B1U

Infos

# 131

1216.33780

0.00000

B3G

Infos

# 132

1217.61130

0.56460

B2U

Infos

# 133

1223.56240

2.06090

B2U

Infos

# 134

1242.23250

7.35000

B1U

Infos

# 135

1242.65120

0.00000

B3G

Infos

# 136

1251.01240

41.53270

B2U

Infos

# 137

1251.16550

0.00000

AG

Infos

# 138

1254.10020

0.00000

B3G

Infos

# 139

1259.80420

82.63590

B2U

Infos

# 140

1277.87380

0.00000

AG

Infos

# 141

1286.12850

1415.82740

B1U

Infos

# 142

1317.70300

0.00000

AG

Infos

# 143

1324.40190

0.00000

AG

Infos

# 144

1324.98140

13.12710

B2U

Infos

# 145

1334.36320

1.25680

B1U

Infos

# 146

1335.92650

0.00000

B3G

Infos

# 147

1344.54420

76.94350

B1U

Infos

# 148

1347.54970

11.11580

B2U

Infos

# 149

1364.07610

0.00000

B3G

Infos

# 150

1370.29150

8.70490

B2U

Infos

# 151

1372.12710

0.00000

B3G

Infos

# 152

1386.89980

0.00000

AG

Infos

# 153

1391.86380

0.00000

AG

Infos

# 154

1392.91500

0.41240

B2U

Infos

# 155

1394.80050

15.34270

B1U

Infos

# 156

1401.24630

202.74270

B1U

Infos

# 157

1402.27730

0.00000

AG

Infos

# 158

1403.51250

0.00000

B3G

Infos

# 159

1410.47540

205.82440

B1U

Infos

# 160

1410.76070

0.11500

B2U

Infos

# 161

1412.49310

0.00000

AG

Infos

# 162

1445.10960

61.59280

B1U

Infos

# 163

1451.24250

0.00000

AG

Infos

# 164

1467.98670

0.00000

AG

Infos

# 165

1475.86350

0.00000

B3G

Infos

# 166

1479.59030

8.50850

B1U

Infos

# 167

1484.60430

1.80270

B2U

Infos

# 168

1490.81280

0.00000

B3G

Infos

# 169

1493.29900

0.00000

AG

Infos

# 170

1498.00180

12.54540

B1U

Infos

# 171

1500.70930

0.00000

B3G

Infos

# 172

1503.62340

0.07080

B2U

Infos

# 173

1540.14990

13.83910

B2U

Infos

# 174

1541.25080

0.00000

B3G

Infos

# 175

1555.09080

1.07700

B2U

Infos

# 176

1568.93880

0.00000

B3G

Infos

# 177

1576.31520

294.85650

B1U

Infos

# 178

1586.32470

0.00000

AG

Infos

# 179

1590.58080

94.61070

B1U

Infos

# 180

1590.95120

0.00000

AG

Infos

# 181

1591.65110

452.99640

B1U

Infos

# 182

1596.77800

2.68840

B2U

Infos

# 183

1610.80450

0.00000

B3G

Infos

# 184

1617.85490

0.00000

AG

Infos

# 185

1618.32810

176.10840

B1U

Infos

# 186

1619.66810

0.00000

AG

Infos

# 187

1627.85090

6.18410

B2U

Infos

# 188

1630.54470

0.00000

B3G

Infos

# 189

1634.40450

32.25050

B1U

Infos

# 190

1650.37530

0.00000

AG

Infos

# 191

1650.73870

0.00000

B3G

Infos

# 192

1650.83830

1.92380

B2U

Infos

# 193

3198.70780

0.00000

B3G

Infos

# 194

3198.71180

0.47000

B2U

Infos

# 195

3200.92490

13.27780

B1U

Infos

# 196

3200.96650

0.00000

AG

Infos

# 197

3214.77210

0.00000

B3G

Infos

# 198

3214.89660

3.57940

B2U

Infos

# 199

3215.21260

96.75830

B1U

Infos

# 200

3215.56880

0.00000

AG

Infos

# 201

3219.63270

0.99920

B1U

Infos

# 202

3219.95010

0.00000

B3G

Infos

# 203

3223.44470

3.19550

B2U

Infos

# 204

3223.48390

0.00000

AG

Infos

# 205

3227.53250

0.00000

B3G

Infos

# 206

3227.66700

6.63500

B1U

Infos

# 207

3231.45390

2.50270

B2U

Infos

# 208

3231.72550

0.00000

AG

Infos

# 209

3240.18660

0.00000

B3G

Infos

# 210

3240.66400

8.39260

B1U

Infos

# 211

3244.66000

6.06890

B2U

Infos

# 212

3245.35260

0.00000

AG

Infos

# 213

3249.02770

0.00000

B3G

Infos

# 214

3249.83110

19.38730

B1U

Infos

# 215

3252.63580

31.79390

B2U

Infos

# 216

3253.56420

0.00000

AG

Infos