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Hexabenzocoronene+ (C42H18+)
Electronic States :

Energy
(eV)

-1611.64758

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00351
b
0.00348
c
0.00175

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

14.25410

0.00000

AU

Infos

# 2

19.99330

0.00350

B3U

Infos

# 3

32.28240

0.00000

B2G

Infos

# 4

79.91830

0.00000

B3G

Infos

# 5

87.34280

6.43510

B3U

Infos

# 6

110.59690

0.00000

B1G

Infos

# 7

119.79910

0.00000

AU

Infos

# 8

122.44760

0.00890

B3U

Infos

# 9

122.93100

0.00000

B2G

Infos

# 10

131.35020

0.00000

B1G

Infos

# 11

187.11350

0.00000

AU

Infos

# 12

218.22700

0.00000

B2G

Infos

# 13

220.46570

0.00000

B1G

Infos

# 14

266.34700

40.61580

B1U

Infos

# 15

268.43860

0.76890

B2U

Infos

# 16

276.14910

0.00000

AG

Infos

# 17

291.17080

4.70910

B3U

Infos

# 18

303.51200

0.00260

B3U

Infos

# 19

308.74990

0.00000

AU

Infos

# 20

325.23570

0.00000

B3G

Infos

# 21

346.09390

0.00000

AG

Infos

# 22

351.30470

0.12230

B2U

Infos

# 23

356.00990

0.00000

AG

Infos

# 24

374.94130

0.00000

B2G

Infos

# 25

395.19470

0.00000

B2G

Infos

# 26

396.60700

2.16740

B1U

Infos

# 27

404.45700

0.00000

B1G

Infos

# 28

440.58720

0.22300

B2U

Infos

# 29

465.33560

0.00000

AU

Infos

# 30

474.62820

0.40000

B3U

Infos

# 31

478.22760

0.00000

B3G

Infos

# 32

487.34250

0.00000

B1G

Infos

# 33

507.86020

0.00000

B2G

Infos

# 34

508.25560

0.00000

AG

Infos

# 35

508.84020

0.00000

B3G

Infos

# 36

540.14620

3.95920

B3U

Infos

# 37

552.02100

8.02940

B1U

Infos

# 38

552.83220

0.27910

B2U

Infos

# 39

569.81110

0.84730

B3U

Infos

# 40

572.55010

0.00000

AU

Infos

# 41

572.94920

0.00000

B2G

Infos

# 42

587.75840

0.00000

B1G

Infos

# 43

590.96620

93.27110

B1U

Infos

# 44

596.48040

11.35820

B2U

Infos

# 45

614.69200

0.00000

B3G

Infos

# 46

617.75520

0.00000

B3G

Infos

# 47

618.51140

0.00000

AG

Infos

# 48

666.76770

0.00000

B1G

Infos

# 49

668.27650

2.47760

B1U

Infos

# 50

676.37660

0.00000

B2G

Infos

# 51

684.41870

95.60280

B1U

Infos

# 52

689.85220

0.53390

B2U

Infos

# 53

704.70380

0.76510

B3U

Infos

# 54

712.74320

0.00000

AU

Infos

# 55

732.12750

0.00000

AG

Infos

# 56

750.22250

0.00000

B2G

Infos

# 57

756.21460

0.00000

AU

Infos

# 58

760.37480

0.00000

B3G

Infos

# 59

782.54930

0.00000

B2G

Infos

# 60

784.51640

174.10740

B3U

Infos

# 61

790.11990

0.00000

B1G

Infos

# 62

791.24670

0.00000

B3G

Infos

# 63

823.38290

47.51980

B1U

Infos

# 64

825.02160

2.28350

B2U

Infos

# 65

825.16710

129.28320

B3U

Infos

# 66

833.43160

7.17080

B3U

Infos

# 67

839.05080

0.00000

AU

Infos

# 68

844.51270

0.00000

B3G

Infos

# 69

848.03760

0.00000

AG

Infos

# 70

884.20870

0.00000

AG

Infos

# 71

886.93040

0.00000

B2G

Infos

# 72

894.85940

0.00000

B1G

Infos

# 73

928.04970

0.32190

B3U

Infos

# 74

930.66560

0.00000

AU

Infos

# 75

935.09410

0.00000

B1G

Infos

# 76

945.39970

0.00000

AU

Infos

# 77

954.78120

8.72470

B2U

Infos

# 78

963.11280

0.00000

B3G

Infos

# 79

965.76400

0.00000

B2G

Infos

# 80

973.43110

0.00000

B1G

Infos

# 81

979.79200

0.00000

B2G

Infos

# 82

997.90590

0.00000

B2G

Infos

# 83

998.56690

0.13690

B3U

Infos

# 84

1001.04620

0.00000

AU

Infos

# 85

1005.16350

0.00000

B2G

Infos

# 86

1006.58390

0.00000

B1G

Infos

# 87

1007.57500

0.03920

B1U

Infos

# 88

1008.39120

0.28530

B3U

Infos

# 89

1008.60230

0.00000

AG

Infos

# 90

1020.06090

1.73920

B1U

Infos

# 91

1104.36980

462.37020

B1U

Infos

# 92

1105.55110

0.00000

AG

Infos

# 93

1106.42400

0.00000

B3G

Infos

# 94

1115.77440

0.29870

B2U

Infos

# 95

1119.45460

7.22660

B1U

Infos

# 96

1122.60340

0.00000

AG

Infos

# 97

1130.43680

0.00000

B3G

Infos

# 98

1131.75760

0.08980

B3U

Infos

# 99

1150.89600

0.00000

AU

Infos

# 100

1151.00890

11.52930

B2U

Infos

# 101

1164.26940

19.57390

B1U

Infos

# 102

1172.55730

0.00000

AG

Infos

# 103

1186.58180

0.25190

B2U

Infos

# 104

1187.23520

0.62700

B1U

Infos

# 105

1188.97400

0.00000

B3G

Infos

# 106

1236.30770

2.78280

B2U

Infos

# 107

1236.34320

0.00000

AG

Infos

# 108

1241.06960

799.68640

B1U

Infos

# 109

1248.94500

0.00000

B3G

Infos

# 110

1254.07840

0.08490

B2U

Infos

# 111

1260.63380

0.00000

B3G

Infos

# 112

1278.83020

0.00000

AG

Infos

# 113

1294.59750

31.21880

B2U

Infos

# 114

1310.40270

0.00000

B3G

Infos

# 115

1317.03400

0.00000

AG

Infos

# 116

1335.12070

865.48630

B1U

Infos

# 117

1339.93310

0.00000

B3G

Infos

# 118

1340.24400

0.00000

AG

Infos

# 119

1353.29910

104.33160

B2U

Infos

# 120

1361.86220

178.66040

B2U

Infos

# 121

1379.90880

185.06410

B2U

Infos

# 122

1386.31980

21.98070

B1U

Infos

# 123

1390.15600

0.00000

B3G

Infos

# 124

1391.85200

0.00000

AG

Infos

# 125

1398.87530

36.54420

B2U

Infos

# 126

1402.89530

0.00000

AG

Infos

# 127

1403.57040

94.69170

B1U

Infos

# 128

1406.57930

1.38610

B1U

Infos

# 129

1416.55360

8.41450

B2U

Infos

# 130

1438.71060

0.00000

AG

Infos

# 131

1440.76550

0.00000

B3G

Infos

# 132

1440.82630

14.51080

B1U

Infos

# 133

1441.48350

39.36110

B2U

Infos

# 134

1469.74230

0.00000

AG

Infos

# 135

1476.30380

0.00000

B3G

Infos

# 136

1480.88020

0.00000

B3G

Infos

# 137

1496.63960

0.00000

B3G

Infos

# 138

1499.07340

0.00000

AG

Infos

# 139

1516.05590

7.22420

B2U

Infos

# 140

1524.55310

155.08250

B1U

Infos

# 141

1532.30100

0.00460

B2U

Infos

# 142

1544.91090

17.59410

B1U

Infos

# 143

1561.21030

0.00000

AG

Infos

# 144

1567.28170

0.00000

B3G

Infos

# 145

1580.06620

17.95800

B2U

Infos

# 146

1606.15520

1101.98570

B1U

Infos

# 147

1613.88740

0.00000

AG

Infos

# 148

1620.46420

159.45170

B2U

Infos

# 149

1621.24220

4.27120

B1U

Infos

# 150

1621.82020

0.00000

B3G

Infos

# 151

1633.94380

0.00000

AG

Infos

# 152

1637.51370

0.00000

B3G

Infos

# 153

1638.31070

70.83860

B2U

Infos

# 154

1641.16960

0.00000

AG

Infos

# 155

1644.22150

6.35840

B1U

Infos

# 156

1651.43200

0.00000

B2G

Infos

# 157

3210.71510

4.58150

B1U

Infos

# 158

3210.85420

0.00000

B3G

Infos

# 159

3212.25630

0.00000

AG

Infos

# 160

3212.67580

8.34080

B2U

Infos

# 161

3215.17510

21.95420

B1U

Infos

# 162

3215.49610

0.00000

AG

Infos

# 163

3233.92320

0.00000

B3G

Infos

# 164

3234.31820

0.04640

B1U

Infos

# 165

3237.65140

0.17940

B2U

Infos

# 166

3238.26830

0.00000

B3G

Infos

# 167

3240.03480

0.00000

AG

Infos

# 168

3240.33850

0.25640

B1U

Infos

# 169

3255.77340

9.17930

B2U

Infos

# 170

3255.77470

0.00000

AG

Infos

# 171

3260.89450

0.00000

B3G

Infos

# 172

3261.22060

9.04140

B2U

Infos

# 173

3261.85780

41.51370

B1U

Infos

# 174

3262.14620

0.00000

AG

Infos