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Quaterrylene++ (C40H20++)
Electronic States :

Energy
(eV)

-1536.26898

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01034
b
0.00136
c
0.00120

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

20.79880

1.07260

B3U

Infos

# 2

25.01110

0.00000

AU

Infos

# 3

49.40850

0.00000

B1G

Infos

# 4

54.86940

0.00000

B2G

Infos

# 5

73.80050

0.00000

AU

Infos

# 6

95.08270

0.69490

B2U

Infos

# 7

120.55430

0.90960

B3U

Infos

# 8

135.82670

0.00000

B2G

Infos

# 9

169.75520

1.06860

B3U

Infos

# 10

177.42340

16.71170

B3U

Infos

# 11

177.79020

0.00000

B2G

Infos

# 12

188.11530

0.00000

AG

Infos

# 13

200.64030

0.00000

B3G

Infos

# 14

214.93790

0.00000

B1G

Infos

# 15

224.80490

0.00000

AU

Infos

# 16

259.59600

0.00000

B2G

Infos

# 17

267.74330

0.00000

B1G

Infos

# 18

297.23730

0.01320

B2U

Infos

# 19

307.99930

1.74120

B3U

Infos

# 20

329.46500

0.00000

AU

Infos

# 21

362.31640

21.09700

B1U

Infos

# 22

369.61160

0.00000

B3G

Infos

# 23

371.83840

0.00000

B2G

Infos

# 24

412.93230

0.00000

B3G

Infos

# 25

415.11310

1.20090

B2U

Infos

# 26

425.00030

0.00000

B1G

Infos

# 27

436.54410

0.00000

AG

Infos

# 28

440.80120

25.70440

B1U

Infos

# 29

454.43990

6.38540

B3U

Infos

# 30

454.63570

0.00000

B2G

Infos

# 31

461.35540

0.00000

AU

Infos

# 32

490.92800

0.00000

AG

Infos

# 33

492.56930

0.96270

B3U

Infos

# 34

512.82060

0.00000

B2G

Infos

# 35

518.68490

0.00000

AG

Infos

# 36

527.03770

19.43130

B1U

Infos

# 37

529.27900

0.00000

B3G

Infos

# 38

530.68000

0.00000

B1G

Infos

# 39

531.91180

4.72290

B2U

Infos

# 40

553.49470

0.00000

B3G

Infos

# 41

561.40370

0.00000

AG

Infos

# 42

569.81800

0.02140

B2U

Infos

# 43

570.90240

2.91540

B3U

Infos

# 44

572.40830

0.11380

B1U

Infos

# 45

590.53090

0.00000

AU

Infos

# 46

605.58740

0.00000

B2G

Infos

# 47

628.13070

0.00000

B3G

Infos

# 48

633.82080

0.00000

B1G

Infos

# 49

645.94830

0.00000

AU

Infos

# 50

674.38790

0.00000

AG

Infos

# 51

679.67690

37.66860

B1U

Infos

# 52

690.14390

30.09710

B3U

Infos

# 53

699.84630

0.00000

B1G

Infos

# 54

706.49820

0.10100

B2U

Infos

# 55

741.19510

0.00000

B2G

Infos

# 56

741.96770

0.00000

AU

Infos

# 57

770.09360

41.58210

B3U

Infos

# 58

772.76270

0.00000

B2G

Infos

# 59

782.83320

0.00000

B3G

Infos

# 60

791.90780

10.75670

B1U

Infos

# 61

801.03580

0.00000

AG

Infos

# 62

804.17570

0.00000

B1G

Infos

# 63

806.26910

1.90160

B1U

Infos

# 64

808.75160

0.00000

AU

Infos

# 65

813.50280

0.00000

AG

Infos

# 66

824.96240

1.66560

B3U

Infos

# 67

830.57240

0.86000

B1U

Infos

# 68

840.60660

0.00000

B2G

Infos

# 69

843.94040

233.43630

B3U

Infos

# 70

856.19210

0.00000

B1G

Infos

# 71

862.03960

12.56120

B2U

Infos

# 72

867.00020

0.00000

AU

Infos

# 73

917.89670

0.00000

AG

Infos

# 74

928.11850

0.00000

B2G

Infos

# 75

930.20060

0.18840

B3U

Infos

# 76

952.95950

0.00000

AU

Infos

# 77

953.12500

0.00000

B1G

Infos

# 78

957.04820

0.00000

B3G

Infos

# 79

969.16970

0.00000

B2G

Infos

# 80

976.46950

5.51860

B3U

Infos

# 81

984.17610

0.00000

B2G

Infos

# 82

996.39290

0.00000

AU

Infos

# 83

1004.30410

0.00010

B3U

Infos

# 84

1005.03960

0.00000

B1G

Infos

# 85

1008.52990

19.48880

B2U

Infos

# 86

1012.05320

56.70510

B1U

Infos

# 87

1015.78110

0.00000

AU

Infos

# 88

1016.45790

0.00000

B1G

Infos

# 89

1024.31750

0.00000

B2G

Infos

# 90

1024.52910

0.18500

B3U

Infos

# 91

1030.19360

0.00000

B2G

Infos

# 92

1061.50660

0.00000

B3G

Infos

# 93

1085.21570

0.27870

B2U

Infos

# 94

1098.53560

0.00000

AG

Infos

# 95

1109.67460

0.00000

B3G

Infos

# 96

1126.61520

11.21720

B1U

Infos

# 97

1128.88720

0.00000

AG

Infos

# 98

1148.71510

12.86520

B2U

Infos

# 99

1168.77700

0.00000

B3G

Infos

# 100

1179.95220

5.07200

B2U

Infos

# 101

1183.89380

0.00000

B3G

Infos

# 102

1184.72450

3.26200

B1U

Infos

# 103

1199.62160

0.00000

AG

Infos

# 104

1208.62700

33.19120

B1U

Infos

# 105

1215.58070

0.93130

B2U

Infos

# 106

1217.61200

0.00000

B3G

Infos

# 107

1237.82830

0.00000

B3G

Infos

# 108

1244.22060

19.51140

B1U

Infos

# 109

1257.01380

194.92940

B2U

Infos

# 110

1259.76420

0.00000

B3G

Infos

# 111

1260.04120

42.02100

B2U

Infos

# 112

1261.82480

0.00000

AG

Infos

# 113

1303.98010

0.00000

AG

Infos

# 114

1307.90830

2771.13540

B1U

Infos

# 115

1327.63660

0.00000

AG

Infos

# 116

1334.52280

0.00000

AG

Infos

# 117

1336.59380

43.40810

B2U

Infos

# 118

1353.49250

0.00000

B3G

Infos

# 119

1367.56690

13.51290

B1U

Infos

# 120

1373.89080

20.45680

B2U

Infos

# 121

1396.63900

46.87640

B1U

Infos

# 122

1399.53160

70.00790

B2U

Infos

# 123

1403.59600

0.00000

AG

Infos

# 124

1407.27610

110.06620

B1U

Infos

# 125

1408.16740

0.00000

B3G

Infos

# 126

1421.24480

1026.68450

B1U

Infos

# 127

1424.15880

0.00000

AG

Infos

# 128

1427.05060

2.03510

B2U

Infos

# 129

1446.33180

0.00000

B3G

Infos

# 130

1447.30510

0.00000

AG

Infos

# 131

1460.17280

17.37310

B1U

Infos

# 132

1470.12600

0.00000

B3G

Infos

# 133

1474.38560

2.67900

B2U

Infos

# 134

1489.95740

0.01810

B2U

Infos

# 135

1491.22380

0.00000

AG

Infos

# 136

1497.33390

0.00000

B3G

Infos

# 137

1501.74490

1.05640

B1U

Infos

# 138

1509.46650

0.00000

AG

Infos

# 139

1539.77790

0.00000

B3G

Infos

# 140

1541.93720

24.45980

B2U

Infos

# 141

1556.70960

128.58530

B1U

Infos

# 142

1562.83700

11.53260

B2U

Infos

# 143

1577.43860

0.00000

AG

Infos

# 144

1599.79730

76.19420

B1U

Infos

# 145

1600.32290

0.00000

AG

Infos

# 146

1601.04000

0.00000

B3G

Infos

# 147

1611.21440

6.25940

B2U

Infos

# 148

1616.55770

2569.27730

B1U

Infos

# 149

1622.86560

0.00000

B3G

Infos

# 150

1624.01530

0.00000

AG

Infos

# 151

1635.65060

0.00000

AG

Infos

# 152

1645.10080

48.79710

B2U

Infos

# 153

1645.19860

0.00000

B3G

Infos

# 154

1650.51610

337.77190

B1U

Infos

# 155

3208.94290

0.07380

B2U

Infos

# 156

3208.94760

0.00000

B3G

Infos

# 157

3211.28990

4.31610

B1U

Infos

# 158

3211.29460

0.00000

AG

Infos

# 159

3226.42020

1.35230

B1U

Infos

# 160

3226.53800

0.00000

B3G

Infos

# 161

3226.94680

0.57900

B2U

Infos

# 162

3227.00300

0.00000

AG

Infos

# 163

3232.45620

5.23400

B1U

Infos

# 164

3232.49650

0.00000

B3G

Infos

# 165

3236.59990

0.00420

B2U

Infos

# 166

3236.69450

0.00000

AG

Infos

# 167

3240.32070

0.00000

B3G

Infos

# 168

3240.57450

0.02130

B1U

Infos

# 169

3251.49300

0.01030

B2U

Infos

# 170

3252.03130

0.00000

AG

Infos

# 171

3257.09890

0.00000

B3G

Infos

# 172

3257.82500

1.17960

B1U

Infos

# 173

3262.13880

2.75920

B2U

Infos

# 174

3262.95400

0.00000

AG

Infos