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Quaterrylene- (C40H20-)
Electronic States :

Energy
(eV)

-1536.84896

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01036
b
0.00135
c
0.00119

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

21.48870

0.00000

AU

Infos

# 2

22.06840

0.00730

B3U

Infos

# 3

38.55990

0.00000

B1G

Infos

# 4

51.27760

0.00000

AU

Infos

# 5

57.76300

0.00000

B2G

Infos

# 6

95.14280

0.12090

B2U

Infos

# 7

119.86680

0.26770

B3U

Infos

# 8

126.29110

0.00000

B2G

Infos

# 9

173.24810

0.15430

B3U

Infos

# 10

183.46590

0.00000

B2G

Infos

# 11

185.48590

9.96480

B3U

Infos

# 12

186.16980

0.00000

AG

Infos

# 13

198.93540

0.00000

B3G

Infos

# 14

211.13170

0.00000

B1G

Infos

# 15

213.06830

0.00000

AU

Infos

# 16

264.86650

0.00000

B1G

Infos

# 17

271.93410

0.00000

B2G

Infos

# 18

298.83900

1.46170

B2U

Infos

# 19

320.79690

2.99050

B3U

Infos

# 20

324.60900

0.00000

AU

Infos

# 21

357.17310

3.69970

B1U

Infos

# 22

365.45670

0.00000

B3G

Infos

# 23

383.29560

0.00000

B2G

Infos

# 24

411.83490

1.62190

B2U

Infos

# 25

414.25370

0.00000

B3G

Infos

# 26

425.40780

0.00000

B1G

Infos

# 27

438.95250

0.00000

AG

Infos

# 28

443.95220

3.35940

B1U

Infos

# 29

482.36100

0.00000

AU

Infos

# 30

490.63390

0.00000

AG

Infos

# 31

492.37180

0.22640

B3U

Infos

# 32

492.72320

0.00000

B2G

Infos

# 33

505.72940

0.22330

B3U

Infos

# 34

513.75220

0.00000

AG

Infos

# 35

520.20680

0.00000

B2G

Infos

# 36

524.41440

57.89260

B1U

Infos

# 37

536.61690

0.00000

B3G

Infos

# 38

537.88600

0.00000

B1G

Infos

# 39

538.54020

0.18070

B2U

Infos

# 40

559.34210

0.00000

AG

Infos

# 41

560.61300

0.00000

B3G

Infos

# 42

570.07870

16.15880

B1U

Infos

# 43

578.12840

0.00000

AU

Infos

# 44

579.69530

0.15900

B2U

Infos

# 45

599.46360

2.80990

B3U

Infos

# 46

631.44260

0.00000

B3G

Infos

# 47

633.79600

0.00000

B2G

Infos

# 48

643.43930

0.00000

B1G

Infos

# 49

651.00050

0.00000

AU

Infos

# 50

674.15680

0.00000

AG

Infos

# 51

678.11850

0.00000

B1G

Infos

# 52

682.40120

2.78360

B1U

Infos

# 53

707.06670

25.26000

B3U

Infos

# 54

709.32700

0.02430

B2U

Infos

# 55

718.62220

0.00000

AU

Infos

# 56

738.05950

0.00000

B2G

Infos

# 57

754.56950

0.00000

B1G

Infos

# 58

759.66600

0.00000

AU

Infos

# 59

762.21970

109.87970

B3U

Infos

# 60

762.81470

0.00000

B2G

Infos

# 61

784.85390

0.00000

B3G

Infos

# 62

786.60220

3.73690

B1U

Infos

# 63

797.27380

0.00000

AG

Infos

# 64

800.52070

90.08330

B1U

Infos

# 65

809.68560

0.00000

AG

Infos

# 66

815.86750

0.00000

B1G

Infos

# 67

818.81340

234.64670

B3U

Infos

# 68

820.41900

0.00000

B2G

Infos

# 69

825.02500

0.00000

AU

Infos

# 70

826.53380

20.00490

B1U

Infos

# 71

838.70410

13.82690

B3U

Infos

# 72

845.86520

0.00000

AU

Infos

# 73

846.08660

0.00000

B1G

Infos

# 74

867.96350

0.37160

B2U

Infos

# 75

874.79380

0.00000

B2G

Infos

# 76

875.50590

13.64120

B3U

Infos

# 77

908.12120

0.00000

AG

Infos

# 78

936.00510

0.00000

B2G

Infos

# 79

941.26110

0.00000

AU

Infos

# 80

948.90610

0.00000

B1G

Infos

# 81

949.53970

0.00160

B3U

Infos

# 82

955.62390

0.00000

AU

Infos

# 83

956.80010

0.00000

B1G

Infos

# 84

957.44070

0.00000

B3G

Infos

# 85

960.58430

0.00000

B2G

Infos

# 86

961.43140

2.36760

B3U

Infos

# 87

998.09080

90.51230

B1U

Infos

# 88

1003.89210

0.00000

B2G

Infos

# 89

1015.61090

18.72510

B2U

Infos

# 90

1039.46500

2.55180

B3U

Infos

# 91

1059.45150

0.00000

B3G

Infos

# 92

1076.81920

14.01440

B2U

Infos

# 93

1083.37050

0.00000

AG

Infos

# 94

1100.14460

0.00000

B3G

Infos

# 95

1113.28750

37.44880

B1U

Infos

# 96

1113.38010

0.00000

B2G

Infos

# 97

1114.61530

0.00000

AG

Infos

# 98

1141.49380

1.91290

B2U

Infos

# 99

1154.44670

0.00000

B3G

Infos

# 100

1164.16840

42.82570

B1U

Infos

# 101

1175.79990

3.16190

B2U

Infos

# 102

1177.14060

0.00000

AG

Infos

# 103

1186.65160

0.00000

B3G

Infos

# 104

1194.33600

0.05590

B1U

Infos

# 105

1201.68630

0.02590

B2U

Infos

# 106

1206.29440

0.00000

B3G

Infos

# 107

1219.24800

0.00000

B3G

Infos

# 108

1222.61240

6.93890

B1U

Infos

# 109

1239.64250

0.05150

B2U

Infos

# 110

1241.84380

0.00000

B3G

Infos

# 111

1242.57980

0.04500

B2U

Infos

# 112

1243.13240

0.00000

AG

Infos

# 113

1290.96670

0.00000

AG

Infos

# 114

1295.65350

729.69610

B1U

Infos

# 115

1308.45520

0.00000

AG

Infos

# 116

1309.89300

81.29640

B2U

Infos

# 117

1322.67520

0.00000

AG

Infos

# 118

1332.06870

0.00000

B3G

Infos

# 119

1348.69050

12.69900

B2U

Infos

# 120

1356.94910

0.83600

B1U

Infos

# 121

1363.14240

83.79200

B2U

Infos

# 122

1369.60590

0.00000

B3G

Infos

# 123

1372.12800

29.42060

B1U

Infos

# 124

1382.52500

0.00000

AG

Infos

# 125

1384.67670

0.08060

B2U

Infos

# 126

1386.74090

88.39320

B1U

Infos

# 127

1391.13200

0.00000

B3G

Infos

# 128

1395.95750

369.95730

B1U

Infos

# 129

1398.06120

0.00000

AG

Infos

# 130

1427.57370

0.00000

AG

Infos

# 131

1443.64790

0.42990

B1U

Infos

# 132

1463.44290

0.00000

AG

Infos

# 133

1469.11110

0.00000

B3G

Infos

# 134

1473.06840

5.75870

B2U

Infos

# 135

1475.29630

7.64560

B2U

Infos

# 136

1479.72370

3.52590

B1U

Infos

# 137

1484.48170

0.00000

B3G

Infos

# 138

1490.92590

0.00000

AG

Infos

# 139

1529.99830

27.19490

B2U

Infos

# 140

1533.24100

0.00000

B3G

Infos

# 141

1555.49610

2.62360

B2U

Infos

# 142

1568.62970

186.98600

B1U

Infos

# 143

1578.54330

0.00000

AG

Infos

# 144

1590.58020

0.00000

B3G

Infos

# 145

1590.71280

0.00000

AG

Infos

# 146

1596.95860

791.27050

B1U

Infos

# 147

1603.44870

0.00450

B2U

Infos

# 148

1611.73590

0.00000

AG

Infos

# 149

1614.32590

117.56700

B1U

Infos

# 150

1622.12930

0.00000

B3G

Infos

# 151

1628.92140

0.00000

AG

Infos

# 152

1634.16490

0.00000

B3G

Infos

# 153

1634.18880

108.17890

B2U

Infos

# 154

1645.78930

0.48490

B1U

Infos

# 155

3163.79730

0.00000

B3G

Infos

# 156

3163.80110

43.64820

B2U

Infos

# 157

3165.33620

74.07180

B1U

Infos

# 158

3165.48870

0.00000

AG

Infos

# 159

3184.32450

0.00000

B3G

Infos

# 160

3184.38650

35.38010

B2U

Infos

# 161

3187.73060

307.25840

B1U

Infos

# 162

3188.11020

0.00000

AG

Infos

# 163

3195.17300

5.38430

B1U

Infos

# 164

3195.45900

0.00000

B3G

Infos

# 165

3200.70840

0.50310

B2U

Infos

# 166

3200.90170

0.00000

AG

Infos

# 167

3211.65430

0.00000

B3G

Infos

# 168

3212.00320

1.30880

B1U

Infos

# 169

3221.73300

24.43210

B2U

Infos

# 170

3222.50810

0.00000

AG

Infos

# 171

3226.29400

0.00000

B3G

Infos

# 172

3227.21840

12.71590

B1U

Infos

# 173

3232.82830

109.11690

B2U

Infos

# 174

3233.97900

0.00000

AG

Infos