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Quaterrylene+ (C40H20+)
Electronic States :

Energy
(eV)

-1536.57944

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01038
b
0.00135
c
0.00120

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

21.29280

0.41150

B3U

Infos

# 2

22.29960

0.00000

AU

Infos

# 3

43.45790

0.00000

B1G

Infos

# 4

56.11690

0.00000

B2G

Infos

# 5

63.18470

0.00000

AU

Infos

# 6

94.93120

0.28780

B2U

Infos

# 7

121.28160

0.66830

B3U

Infos

# 8

130.67290

0.00000

B2G

Infos

# 9

168.40210

0.13010

B3U

Infos

# 10

178.63670

0.00000

B2G

Infos

# 11

180.28190

14.65420

B3U

Infos

# 12

187.07560

0.00000

AG

Infos

# 13

199.91180

0.00000

B3G

Infos

# 14

216.84630

0.00000

B1G

Infos

# 15

222.82060

0.00000

AU

Infos

# 16

262.21230

0.00000

B2G

Infos

# 17

269.02950

0.00000

B1G

Infos

# 18

298.32690

0.01180

B2U

Infos

# 19

316.43050

2.12530

B3U

Infos

# 20

330.53150

0.00000

AU

Infos

# 21

360.57990

17.13620

B1U

Infos

# 22

367.40320

0.00000

B3G

Infos

# 23

378.89420

0.00000

B2G

Infos

# 24

411.80300

0.00000

B3G

Infos

# 25

413.46940

0.22860

B2U

Infos

# 26

433.35430

0.00000

B1G

Infos

# 27

438.40330

0.00000

AG

Infos

# 28

442.77810

11.86690

B1U

Infos

# 29

466.48590

2.36550

B3U

Infos

# 30

467.81350

0.00000

B2G

Infos

# 31

474.44670

0.00000

AU

Infos

# 32

490.99820

0.36820

B3U

Infos

# 33

492.39440

0.00000

AG

Infos

# 34

503.95590

0.00000

B2G

Infos

# 35

517.79180

0.00000

AG

Infos

# 36

527.65490

0.00410

B1U

Infos

# 37

533.78450

0.00000

B3G

Infos

# 38

535.57890

2.31360

B2U

Infos

# 39

541.51510

0.00000

B1G

Infos

# 40

556.56610

0.00000

B3G

Infos

# 41

562.04870

0.00000

AG

Infos

# 42

575.19440

6.39810

B1U

Infos

# 43

575.53760

0.03470

B2U

Infos

# 44

583.55430

4.43430

B3U

Infos

# 45

594.30100

0.00000

AU

Infos

# 46

617.37530

0.00000

B2G

Infos

# 47

631.16380

0.00000

B3G

Infos

# 48

642.33510

0.00000

B1G

Infos

# 49

650.87090

0.00000

AU

Infos

# 50

674.68440

0.00000

AG

Infos

# 51

683.62720

4.43580

B1U

Infos

# 52

692.29050

0.00000

B1G

Infos

# 53

701.97890

25.01620

B3U

Infos

# 54

709.97140

0.10610

B2U

Infos

# 55

732.46990

0.00000

AU

Infos

# 56

751.22010

0.00000

B2G

Infos

# 57

779.91810

0.00000

B2G

Infos

# 58

779.99890

62.61620

B3U

Infos

# 59

786.37240

0.00000

B3G

Infos

# 60

789.38650

22.47420

B1U

Infos

# 61

791.15280

0.00000

B1G

Infos

# 62

794.54250

0.00000

AU

Infos

# 63

800.22950

0.00000

AG

Infos

# 64

805.26500

6.01900

B1U

Infos

# 65

813.62640

0.00000

AG

Infos

# 66

830.28120

1.56900

B3U

Infos

# 67

833.06760

5.03060

B1U

Infos

# 68

839.59600

0.00000

B2G

Infos

# 69

845.05300

236.27900

B3U

Infos

# 70

851.68670

0.00000

B1G

Infos

# 71

860.85380

0.00000

AU

Infos

# 72

868.64280

0.73980

B2U

Infos

# 73

914.75850

0.00000

AG

Infos

# 74

923.66360

0.00000

AU

Infos

# 75

923.79940

0.00000

B1G

Infos

# 76

938.06960

0.00000

B2G

Infos

# 77

939.51900

4.97770

B3U

Infos

# 78

959.83290

0.00000

B3G

Infos

# 79

967.10740

0.00000

B2G

Infos

# 80

971.71590

0.00000

B2G

Infos

# 81

977.37460

0.12790

B3U

Infos

# 82

981.43740

0.00000

AU

Infos

# 83

989.69160

0.00000

B1G

Infos

# 84

994.90090

0.00460

B3U

Infos

# 85

999.04410

0.00000

AU

Infos

# 86

999.66880

0.00000

B1G

Infos

# 87

1006.41460

3.62880

B1U

Infos

# 88

1006.66880

0.00000

B2G

Infos

# 89

1007.10230

0.82880

B3U

Infos

# 90

1017.76690

2.92300

B2U

Infos

# 91

1060.18690

0.00000

B2G

Infos

# 92

1066.99220

0.00000

B3G

Infos

# 93

1085.41020

2.45930

B2U

Infos

# 94

1093.97450

0.00000

AG

Infos

# 95

1106.88220

0.00000

B3G

Infos

# 96

1122.53020

0.95330

B1U

Infos

# 97

1123.73920

0.00000

AG

Infos

# 98

1153.60830

9.74690

B2U

Infos

# 99

1166.30910

0.00000

B3G

Infos

# 100

1178.29310

1.02530

B1U

Infos

# 101

1183.46270

0.70530

B2U

Infos

# 102

1192.32990

0.00000

AG

Infos

# 103

1195.71650

0.00000

B3G

Infos

# 104

1204.17920

0.27950

B1U

Infos

# 105

1214.43180

0.07520

B2U

Infos

# 106

1218.83960

0.00000

B3G

Infos

# 107

1230.70970

0.00000

B3G

Infos

# 108

1236.66160

5.62460

B1U

Infos

# 109

1250.08670

67.42640

B2U

Infos

# 110

1253.59330

0.00000

B3G

Infos

# 111

1256.40170

0.00000

AG

Infos

# 112

1259.81890

51.35810

B2U

Infos

# 113

1297.08650

0.00000

AG

Infos

# 114

1302.58660

831.14110

B1U

Infos

# 115

1322.19210

0.00000

AG

Infos

# 116

1328.08760

30.77780

B2U

Infos

# 117

1332.88940

0.00000

AG

Infos

# 118

1341.15390

0.00000

B3G

Infos

# 119

1357.89350

8.04740

B2U

Infos

# 120

1370.24560

72.06350

B1U

Infos

# 121

1371.65360

15.30070

B2U

Infos

# 122

1382.48940

0.00000

B3G

Infos

# 123

1392.02900

0.08640

B1U

Infos

# 124

1400.63120

0.00000

AG

Infos

# 125

1403.61920

108.16560

B1U

Infos

# 126

1404.04030

0.30760

B2U

Infos

# 127

1409.74430

248.59330

B1U

Infos

# 128

1411.84020

0.00000

B3G

Infos

# 129

1413.04430

0.00000

AG

Infos

# 130

1441.07050

0.00000

AG

Infos

# 131

1456.23100

35.70970

B1U

Infos

# 132

1471.82700

0.00000

AG

Infos

# 133

1476.58580

0.00000

B3G

Infos

# 134

1486.51960

0.71580

B2U

Infos

# 135

1487.19160

11.15790

B1U

Infos

# 136

1497.32010

0.00140

B2U

Infos

# 137

1497.96460

0.00000

AG

Infos

# 138

1503.08500

0.00000

B3G

Infos

# 139

1539.40140

9.66400

B2U

Infos

# 140

1539.99740

0.00000

B3G

Infos

# 141

1561.66500

0.02770

B2U

Infos

# 142

1579.90940

214.78700

B1U

Infos

# 143

1588.11450

0.00000

AG

Infos

# 144

1593.97730

0.00000

B3G

Infos

# 145

1598.99250

385.28710

B1U

Infos

# 146

1600.54900

0.00000

AG

Infos

# 147

1612.07530

5.27170

B2U

Infos

# 148

1614.50890

161.39750

B1U

Infos

# 149

1615.04970

0.00000

AG

Infos

# 150

1626.42710

0.00000

AG

Infos

# 151

1626.64680

0.00000

B3G

Infos

# 152

1644.21470

34.00210

B1U

Infos

# 153

1646.54520

0.00000

B3G

Infos

# 154

1647.25010

3.73540

B2U

Infos

# 155

3200.58210

0.00000

B3G

Infos

# 156

3200.59560

0.25400

B2U

Infos

# 157

3202.80690

5.71490

B1U

Infos

# 158

3202.87240

0.00000

AG

Infos

# 159

3216.53670

0.00000

B3G

Infos

# 160

3216.86200

48.82450

B1U

Infos

# 161

3216.87390

2.74980

B2U

Infos

# 162

3217.50990

0.00000

AG

Infos

# 163

3222.78970

2.56760

B1U

Infos

# 164

3222.90600

0.00000

B3G

Infos

# 165

3227.46300

3.49130

B2U

Infos

# 166

3227.58040

0.00000

AG

Infos

# 167

3232.21710

0.00000

B3G

Infos

# 168

3232.45360

4.51320

B1U

Infos

# 169

3242.28190

3.64020

B2U

Infos

# 170

3242.80210

0.00000

AG

Infos

# 171

3247.85790

0.00000

B3G

Infos

# 172

3248.62570

9.45390

B1U

Infos

# 173

3253.27200

20.87320

B2U

Infos

# 174

3254.20000

0.00000

AG

Infos