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Circumanthracene+ (C40H16+)
Electronic States :

Energy
(eV)

-1534.24144

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00618
b
0.00256
c
0.00181

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

43.46500

1.13880

B3U

Infos

# 2

49.04390

0.00000

AU

Infos

# 3

102.22850

0.00000

B1G

Infos

# 4

104.37990

7.00660

B3U

Infos

# 5

114.80220

0.00000

B2G

Infos

# 6

152.27180

0.00000

B1G

Infos

# 7

169.59860

1.48290

B3U

Infos

# 8

205.50740

0.00000

AU

Infos

# 9

208.67480

2.80260

B1U

Infos

# 10

253.97940

4.18930

B3U

Infos

# 11

254.56230

0.00000

B1G

Infos

# 12

267.69710

0.00000

B2G

Infos

# 13

275.77040

0.00000

AG

Infos

# 14

278.33590

0.00000

B3G

Infos

# 15

297.83610

0.00000

AU

Infos

# 16

301.61010

0.00000

B2G

Infos

# 17

346.92950

0.15930

B3U

Infos

# 18

375.89760

0.00000

B2G

Infos

# 19

380.88340

0.00000

AU

Infos

# 20

388.86080

0.00000

B1G

Infos

# 21

391.04050

0.60680

B2U

Infos

# 22

398.86980

0.00000

AG

Infos

# 23

403.86280

11.35290

B2U

Infos

# 24

413.25370

0.00000

B3G

Infos

# 25

427.89000

0.00000

B1G

Infos

# 26

431.82920

0.07020

B1U

Infos

# 27

436.39600

0.00000

AG

Infos

# 28

486.32870

0.00000

B2G

Infos

# 29

490.36270

0.24320

B2U

Infos

# 30

497.14470

0.00000

AU

Infos

# 31

500.48850

0.00000

AG

Infos

# 32

504.62560

0.00000

B3G

Infos

# 33

508.91980

0.00900

B3U

Infos

# 34

536.32670

1.50130

B1U

Infos

# 35

550.85160

0.00000

B1G

Infos

# 36

565.35830

17.15130

B3U

Infos

# 37

565.84030

0.00000

AG

Infos

# 38

571.82720

0.00010

B1U

Infos

# 39

580.55450

0.00000

AU

Infos

# 40

586.28560

2.49620

B2U

Infos

# 41

600.79500

25.78970

B3U

Infos

# 42

605.16640

0.00000

B2G

Infos

# 43

617.47690

0.00000

B3G

Infos

# 44

631.80330

0.00000

B3G

Infos

# 45

643.03490

0.00000

B1G

Infos

# 46

655.94630

0.83720

B1U

Infos

# 47

675.47930

0.00000

AU

Infos

# 48

679.17190

0.00000

B2G

Infos

# 49

690.11300

0.00000

B3G

Infos

# 50

699.89260

0.00000

B2G

Infos

# 51

706.21760

1.71600

B2U

Infos

# 52

719.86520

0.75000

B1U

Infos

# 53

755.54650

6.81560

B2U

Infos

# 54

756.31140

0.53900

B3U

Infos

# 55

773.33800

0.00000

AG

Infos

# 56

786.32790

0.00000

AU

Infos

# 57

786.92030

0.00000

B3G

Infos

# 58

788.13090

0.00000

B1G

Infos

# 59

791.09930

1.49890

B1U

Infos

# 60

809.03590

0.00000

B2G

Infos

# 61

817.94530

10.37840

B3U

Infos

# 62

820.71670

0.00000

B1G

Infos

# 63

822.92310

0.00000

AG

Infos

# 64

827.13940

0.00000

B3G

Infos

# 65

841.30880

0.00000

AU

Infos

# 66

849.92040

0.00000

B2G

Infos

# 67

858.16490

2.37420

B3U

Infos

# 68

877.36310

0.00000

B1G

Infos

# 69

879.38200

0.00000

AU

Infos

# 70

885.76650

134.62800

B3U

Infos

# 71

911.04020

0.00000

B3G

Infos

# 72

913.95350

0.00000

AU

Infos

# 73

914.66440

0.00000

B1G

Infos

# 74

925.19000

1.25330

B1U

Infos

# 75

956.15090

0.00000

B2G

Infos

# 76

961.12930

3.17030

B2U

Infos

# 77

964.62980

102.53040

B3U

Infos

# 78

974.80590

0.10990

B1U

Infos

# 79

985.62150

0.00000

AU

Infos

# 80

987.07290

0.00000

B2G

Infos

# 81

996.51350

0.00000

B1G

Infos

# 82

998.34570

1.80440

B3U

Infos

# 83

1004.81670

0.00000

AU

Infos

# 84

1005.26380

0.00000

B2G

Infos

# 85

1005.95290

0.00000

AG

Infos

# 86

1056.63320

11.78950

B2U

Infos

# 87

1088.87480

0.00000

AG

Infos

# 88

1117.90180

0.00000

B2G

Infos

# 89

1123.93550

0.00000

B3G

Infos

# 90

1137.54620

0.00000

AG

Infos

# 91

1140.74630

3.88310

B1U

Infos

# 92

1169.24580

0.00000

B3G

Infos

# 93

1170.60430

12.59660

B2U

Infos

# 94

1176.86000

5.21260

B1U

Infos

# 95

1177.75170

25.43210

B2U

Infos

# 96

1178.77590

0.00000

AG

Infos

# 97

1197.12520

0.00000

B3G

Infos

# 98

1206.90000

65.35030

B2U

Infos

# 99

1234.71480

0.00000

AG

Infos

# 100

1244.21500

22.18030

B2U

Infos

# 101

1244.56010

0.00000

B3G

Infos

# 102

1245.40870

5.38050

B1U

Infos

# 103

1248.26110

0.00000

AG

Infos

# 104

1249.80960

0.57200

B1U

Infos

# 105

1279.52850

0.00000

AG

Infos

# 106

1283.95500

241.24860

B2U

Infos

# 107

1300.59890

0.00000

B3G

Infos

# 108

1318.19390

18.80770

B1U

Infos

# 109

1335.80120

0.00000

B3G

Infos

# 110

1354.63960

89.04420

B2U

Infos

# 111

1363.41680

13.37300

B1U

Infos

# 112

1391.32890

0.00000

AG

Infos

# 113

1391.33570

367.95660

B2U

Infos

# 114

1407.50880

0.00000

AG

Infos

# 115

1411.79610

92.04110

B2U

Infos

# 116

1424.50300

0.00000

AG

Infos

# 117

1431.39230

26.18030

B1U

Infos

# 118

1433.79820

0.00000

B3G

Infos

# 119

1440.24880

13.32830

B2U

Infos

# 120

1445.98870

2.74230

B1U

Infos

# 121

1450.15060

0.00000

AG

Infos

# 122

1452.05960

0.00000

B3G

Infos

# 123

1454.85010

32.12420

B1U

Infos

# 124

1455.56340

25.81500

B2U

Infos

# 125

1469.11400

0.00000

B3G

Infos

# 126

1469.89870

0.00000

AG

Infos

# 127

1478.42360

34.69480

B2U

Infos

# 128

1481.82910

0.00000

B3G

Infos

# 129

1497.56000

0.00000

AG

Infos

# 130

1510.27320

0.03350

B2U

Infos

# 131

1523.91460

9.51360

B1U

Infos

# 132

1530.30640

0.00000

AG

Infos

# 133

1536.30630

3.82630

B1U

Infos

# 134

1537.05260

17.41460

B2U

Infos

# 135

1550.08860

0.00000

B3G

Infos

# 136

1579.50370

0.00000

B3G

Infos

# 137

1587.42550

20.97970

B1U

Infos

# 138

1590.29090

0.00000

AG

Infos

# 139

1606.32630

0.00000

B3G

Infos

# 140

1608.66000

22.80120

B1U

Infos

# 141

1626.64910

159.97630

B2U

Infos

# 142

1644.61050

0.07210

B2U

Infos

# 143

1645.08780

84.87480

B1U

Infos

# 144

1646.65510

0.00000

B3G

Infos

# 145

1648.08250

0.00000

AG

Infos

# 146

1650.74660

0.00000

AG

Infos

# 147

3194.66190

0.00000

B3G

Infos

# 148

3194.80430

0.65130

B2U

Infos

# 149

3196.72120

0.38080

B1U

Infos

# 150

3197.15280

0.00000

AG

Infos

# 151

3197.91280

0.00000

B3G

Infos

# 152

3198.52720

2.99160

B1U

Infos

# 153

3198.95520

0.00180

B2U

Infos

# 154

3199.50910

0.00000

B3G

Infos

# 155

3199.65030

0.00000

AG

Infos

# 156

3199.71810

0.00130

B1U

Infos

# 157

3213.13680

0.21500

B2U

Infos

# 158

3213.18640

0.00000

AG

Infos

# 159

3214.26860

0.00000

B3G

Infos

# 160

3214.38640

18.18490

B1U

Infos

# 161

3215.36830

38.55640

B2U

Infos

# 162

3215.51900

0.00000

AG

Infos