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Circumanthracene++ (C40H16++)
Electronic States :

Energy
(eV)

-1533.90836

Description
S0

Multiplicity
1

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

43.13280

1.75270

B3U

Infos

# 2

50.36760

0.00000

AU

Infos

# 3

101.24710

0.00000

B1G

Infos

# 4

102.27480

10.37050

B3U

Infos

# 5

115.00500

0.00000

B2G

Infos

# 6

149.59680

0.00000

B1G

Infos

# 7

168.93890

3.29130

B3U

Infos

# 8

203.43100

0.00000

AU

Infos

# 9

209.48360

0.39780

B1U

Infos

# 10

250.50260

3.31100

B3U

Infos

# 11

253.67720

0.00000

B1G

Infos

# 12

262.58120

0.00000

B2G

Infos

# 13

275.95410

0.00000

AG

Infos

# 14

276.66880

0.00000

B3G

Infos

# 15

297.12770

0.00000

B2G

Infos

# 16

297.41170

0.00000

AU

Infos

# 17

338.46960

0.23920

B3U

Infos

# 18

367.91840

0.00000

B2G

Infos

# 19

385.11310

0.00000

AU

Infos

# 20

386.43040

0.00000

B1G

Infos

# 21

388.27550

3.04530

B2U

Infos

# 22

399.35850

0.00000

AG

Infos

# 23

402.91880

12.25320

B2U

Infos

# 24

409.31330

0.00000

B3G

Infos

# 25

431.18430

0.40230

B1U

Infos

# 26

434.73210

0.00000

B1G

Infos

# 27

435.99720

0.00000

AG

Infos

# 28

473.97380

0.00000

B2G

Infos

# 29

489.35420

0.28630

B2U

Infos

# 30

489.67410

0.00000

AU

Infos

# 31

497.99520

0.04610

B3U

Infos

# 32

499.87610

0.00000

AG

Infos

# 33

503.83930

0.00000

B3G

Infos

# 34

535.37090

0.00480

B1U

Infos

# 35

544.03600

0.00000

B1G

Infos

# 36

550.63020

0.00000

AU

Infos

# 37

556.91070

19.33530

B3U

Infos

# 38

562.17760

0.00000

B2G

Infos

# 39

564.26140

0.00000

AG

Infos

# 40

570.14780

0.09730

B1U

Infos

# 41

585.35190

15.60210

B2U

Infos

# 42

596.62730

24.42070

B3U

Infos

# 43

616.96940

0.00000

B3G

Infos

# 44

629.87200

0.00000

B3G

Infos

# 45

638.18230

0.00000

B1G

Infos

# 46

654.86090

2.58450

B1U

Infos

# 47

663.30170

0.00000

B2G

Infos

# 48

666.15420

0.00000

AU

Infos

# 49

687.50200

0.00000

B3G

Infos

# 50

692.87860

0.00000

B2G

Infos

# 51

702.92670

9.38040

B2U

Infos

# 52

718.06880

0.11550

B1U

Infos

# 53

744.34320

0.46920

B3U

Infos

# 54

752.72240

5.88830

B2U

Infos

# 55

759.33300

0.00000

B2G

Infos

# 56

762.42870

0.00000

AU

Infos

# 57

771.80070

0.00000

AG

Infos

# 58

780.30070

0.00000

B1G

Infos

# 59

787.47770

0.00000

B3G

Infos

# 60

792.01400

4.99770

B1U

Infos

# 61

821.05140

0.00000

AU

Infos

# 62

821.75010

0.00000

AG

Infos

# 63

821.97890

11.14010

B3U

Infos

# 64

823.77060

0.00000

B3G

Infos

# 65

826.75270

0.00000

B1G

Infos

# 66

845.49330

1.80000

B3U

Infos

# 67

858.64190

0.00000

AU

Infos

# 68

860.52340

0.00000

B2G

Infos

# 69

890.95850

0.00000

B1G

Infos

# 70

895.91580

138.67670

B3U

Infos

# 71

912.21520

0.00000

B3G

Infos

# 72

924.11290

2.60750

B1U

Infos

# 73

936.31880

0.00000

AU

Infos

# 74

940.38860

0.00000

B1G

Infos

# 75

956.88020

44.57010

B2U

Infos

# 76

977.26840

2.18460

B1U

Infos

# 77

983.72840

0.00000

B2G

Infos

# 78

990.09320

68.71180

B3U

Infos

# 79

998.84370

0.00000

AU

Infos

# 80

1004.38920

0.00000

B2G

Infos

# 81

1006.44980

0.00000

AG

Infos

# 82

1006.61940

0.00000

B1G

Infos

# 83

1012.81850

13.05040

B3U

Infos

# 84

1018.26190

0.00000

AU

Infos

# 85

1018.98920

0.00000

B2G

Infos

# 86

1059.80340

42.70130

B2U

Infos

# 87

1068.01410

0.00000

B2G

Infos

# 88

1092.71760

0.00000

AG

Infos

# 89

1121.06310

0.00000

B3G

Infos

# 90

1142.83160

0.00000

AG

Infos

# 91

1143.86140

0.79470

B1U

Infos

# 92

1169.94240

0.00000

B3G

Infos

# 93

1179.26930

33.97810

B2U

Infos

# 94

1180.35110

6.94810

B1U

Infos

# 95

1184.57850

48.83620

B2U

Infos

# 96

1185.77650

0.00000

AG

Infos

# 97

1189.06810

0.00000

B3G

Infos

# 98

1214.19490

105.99690

B2U

Infos

# 99

1239.88730

0.00000

B3G

Infos

# 100

1240.49160

0.00000

AG

Infos

# 101

1247.49740

0.71280

B1U

Infos

# 102

1247.71190

71.86810

B2U

Infos

# 103

1252.21380

64.03090

B1U

Infos

# 104

1254.31190

0.00000

AG

Infos

# 105

1278.92250

0.00000

AG

Infos

# 106

1285.07360

201.98970

B2U

Infos

# 107

1303.18970

0.00000

B3G

Infos

# 108

1320.88630

14.26170

B1U

Infos

# 109

1336.67520

0.00000

B3G

Infos

# 110

1362.22450

16.78450

B2U

Infos

# 111

1368.67410

16.05880

B1U

Infos

# 112

1403.57910

0.00000

AG

Infos

# 113

1404.14810

882.38640

B2U

Infos

# 114

1408.17850

0.00000

AG

Infos

# 115

1424.62170

170.86590

B2U

Infos

# 116

1425.76470

0.00000

B3G

Infos

# 117

1431.76760

0.00000

AG

Infos

# 118

1435.43910

0.31930

B2U

Infos

# 119

1440.28870

44.61080

B1U

Infos

# 120

1442.78140

318.18490

B1U

Infos

# 121

1451.58830

43.35520

B1U

Infos

# 122

1453.86930

0.00000

B3G

Infos

# 123

1462.24950

0.00000

AG

Infos

# 124

1465.06510

0.00000

B3G

Infos

# 125

1465.91640

22.30140

B2U

Infos

# 126

1476.65060

0.00000

B3G

Infos

# 127

1477.31190

0.00000

AG

Infos

# 128

1479.65810

116.00930

B2U

Infos

# 129

1502.21280

0.00000

AG

Infos

# 130

1505.54740

10.72450

B1U

Infos

# 131

1517.63590

3.39750

B2U

Infos

# 132

1534.94140

0.00000

B3G

Infos

# 133

1538.32780

42.46520

B1U

Infos

# 134

1538.81890

0.00000

AG

Infos

# 135

1551.37820

324.60230

B2U

Infos

# 136

1561.14500

0.00000

B3G

Infos

# 137

1583.82070

4.09010

B1U

Infos

# 138

1584.61970

0.00000

AG

Infos

# 139

1596.36410

0.00000

B3G

Infos

# 140

1602.00940

178.17400

B1U

Infos

# 141

1625.78060

300.85410

B2U

Infos

# 142

1634.43360

0.00000

B3G

Infos

# 143

1636.25880

394.57130

B1U

Infos

# 144

1641.22850

54.94820

B2U

Infos

# 145

1644.16510

0.00000

AG

Infos

# 146

1665.20710

0.00000

AG

Infos

# 147

3199.46860

0.68270

B2U

Infos

# 148

3199.52130

0.00000

B3G

Infos

# 149

3201.73140

0.98140

B1U

Infos

# 150

3201.78970

0.00000

AG

Infos

# 151

3208.39420

0.00000

B3G

Infos

# 152

3208.48760

0.91940

B1U

Infos

# 153

3209.20410

0.10510

B2U

Infos

# 154

3209.33390

0.00000

AG

Infos

# 155

3209.65240

0.00000

B3G

Infos

# 156

3209.72520

0.03030

B1U

Infos

# 157

3221.65460

0.01540

B2U

Infos

# 158

3221.69280

0.00000

AG

Infos

# 159

3222.47230

0.00000

B3G

Infos

# 160

3222.55110

0.41990

B1U

Infos

# 161

3223.59220

0.12940

B2U

Infos

# 162

3223.63340

0.00000

AG

Infos