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Circumanthracene++ (C40H16++)
Electronic States :

Energy
(eV)

-1533.88415

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00620
b
0.00255
c
0.00181

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

43.29540

1.76890

B3U

Infos

# 2

48.53050

0.00000

AU

Infos

# 3

99.85500

0.00000

B1G

Infos

# 4

102.50560

9.93770

B3U

Infos

# 5

113.95770

0.00000

B2G

Infos

# 6

150.56750

0.00000

B1G

Infos

# 7

166.80970

1.47080

B3U

Infos

# 8

199.78920

0.00000

AU

Infos

# 9

205.95730

0.00610

B1U

Infos

# 10

250.35200

0.00000

B1G

Infos

# 11

252.71780

5.27850

B3U

Infos

# 12

260.77590

0.00000

B2G

Infos

# 13

271.78990

0.00000

B3G

Infos

# 14

274.06290

0.00000

AG

Infos

# 15

287.11060

0.00000

AU

Infos

# 16

298.37040

0.00000

B2G

Infos

# 17

342.20540

0.59060

B3U

Infos

# 18

371.38350

0.00000

AU

Infos

# 19

375.60370

0.00000

B2G

Infos

# 20

380.45450

0.00000

B1G

Infos

# 21

389.68600

4.13760

B2U

Infos

# 22

398.81990

0.00000

AG

Infos

# 23

404.67290

12.47170

B2U

Infos

# 24

408.90880

0.00000

B3G

Infos

# 25

416.86090

0.00000

B1G

Infos

# 26

420.44860

8.05820

B1U

Infos

# 27

435.19040

0.00000

AG

Infos

# 28

477.33390

0.00000

B2G

Infos

# 29

479.92790

0.00000

AU

Infos

# 30

484.53750

15.60870

B2U

Infos

# 31

493.01040

0.47840

B3U

Infos

# 32

496.86190

0.00000

AG

Infos

# 33

503.24000

0.00000

B3G

Infos

# 34

526.88140

4.78330

B1U

Infos

# 35

529.63530

0.00000

AU

Infos

# 36

529.96450

0.00000

B1G

Infos

# 37

538.03600

0.00000

B2G

Infos

# 38

551.24450

13.75390

B3U

Infos

# 39

562.26390

0.00000

AG

Infos

# 40

569.34170

0.00550

B1U

Infos

# 41

584.64190

31.85810

B2U

Infos

# 42

597.27050

26.30900

B3U

Infos

# 43

613.01440

0.00000

B3G

Infos

# 44

627.75990

0.00000

B3G

Infos

# 45

634.46410

0.00000

B1G

Infos

# 46

652.96220

0.00000

AU

Infos

# 47

653.19910

0.45360

B1U

Infos

# 48

654.11090

0.00000

B2G

Infos

# 49

684.95900

0.00000

B2G

Infos

# 50

688.68700

0.00000

B3G

Infos

# 51

702.68270

37.79120

B2U

Infos

# 52

717.91200

0.11340

B1U

Infos

# 53

739.79700

0.81180

B3U

Infos

# 54

742.70780

0.00000

AU

Infos

# 55

744.92010

0.00000

B2G

Infos

# 56

751.08590

8.50150

B2U

Infos

# 57

759.98970

0.00000

AG

Infos

# 58

773.09630

0.00000

B1G

Infos

# 59

785.94220

0.00000

B3G

Infos

# 60

789.41940

0.00000

AU

Infos

# 61

789.75380

14.48170

B1U

Infos

# 62

813.91890

0.00000

AG

Infos

# 63

819.10750

0.00000

B3G

Infos

# 64

821.90370

6.54020

B3U

Infos

# 65

822.60100

0.00000

B1G

Infos

# 66

837.05180

2.85140

B3U

Infos

# 67

851.01070

0.00000

AU

Infos

# 68

861.07430

0.00000

B2G

Infos

# 69

880.63680

0.00000

B1G

Infos

# 70

893.14010

117.61480

B3U

Infos

# 71

909.98620

0.00000

B3G

Infos

# 72

913.73990

0.00000

AU

Infos

# 73

921.15420

0.00000

B1G

Infos

# 74

924.09450

1.58440

B1U

Infos

# 75

956.74690

0.00000

B2G

Infos

# 76

957.65490

19.45070

B2U

Infos

# 77

960.21340

17.27480

B1U

Infos

# 78

966.56500

108.96260

B3U

Infos

# 79

991.93420

0.00000

B2G

Infos

# 80

992.93770

0.00000

AU

Infos

# 81

1002.82480

0.00000

B1G

Infos

# 82

1003.46290

0.00000

AG

Infos

# 83

1004.56770

0.36330

B3U

Infos

# 84

1005.19270

0.00000

B2G

Infos

# 85

1014.00780

0.00000

AU

Infos

# 86

1014.90830

0.00000

B2G

Infos

# 87

1060.77190

31.80370

B2U

Infos

# 88

1091.90010

0.00000

AG

Infos

# 89

1121.02760

0.00000

B3G

Infos

# 90

1129.13620

52.11990

B1U

Infos

# 91

1136.21570

0.00000

AG

Infos

# 92

1159.64280

83.37330

B1U

Infos

# 93

1159.82500

0.00000

B3G

Infos

# 94

1170.52190

86.64880

B2U

Infos

# 95

1182.16060

0.00000

AG

Infos

# 96

1183.33400

83.33100

B2U

Infos

# 97

1198.91420

0.00000

B3G

Infos

# 98

1208.82610

65.44900

B2U

Infos

# 99

1235.80770

63.48490

B1U

Infos

# 100

1236.34390

0.00000

AG

Infos

# 101

1246.25100

0.00000

B3G

Infos

# 102

1249.88630

0.04360

B1U

Infos

# 103

1260.68360

0.00120

B2U

Infos

# 104

1263.78660

0.00000

AG

Infos

# 105

1274.65020

0.00000

AG

Infos

# 106

1280.24350

87.66470

B2U

Infos

# 107

1289.59320

7.61480

B1U

Infos

# 108

1293.60830

0.00000

B3G

Infos

# 109

1325.50780

0.00000

B3G

Infos

# 110

1356.44630

107.78660

B2U

Infos

# 111

1361.38030

32.45200

B1U

Infos

# 112

1391.78120

0.00040

B2U

Infos

# 113

1399.53620

130.75030

B1U

Infos

# 114

1400.33680

0.00000

AG

Infos

# 115

1402.17670

0.00000

B3G

Infos

# 116

1409.10270

0.00000

AG

Infos

# 117

1414.84370

433.72850

B2U

Infos

# 118

1422.85460

0.00000

AG

Infos

# 119

1428.83640

464.94160

B1U

Infos

# 120

1439.58380

0.02240

B2U

Infos

# 121

1441.21140

0.00000

B3G

Infos

# 122

1448.86710

0.00000

AG

Infos

# 123

1449.73420

1.95210

B1U

Infos

# 124

1450.98830

0.00000

B3G

Infos

# 125

1453.24810

122.01230

B2U

Infos

# 126

1465.56740

0.00000

B3G

Infos

# 127

1470.26270

0.00000

AG

Infos

# 128

1492.90420

0.57150

B2U

Infos

# 129

1495.10510

0.00000

AG

Infos

# 130

1503.79130

0.64250

B1U

Infos

# 131

1513.00380

31.09370

B2U

Infos

# 132

1517.00980

113.67920

B1U

Infos

# 133

1523.40440

0.00000

AG

Infos

# 134

1533.37380

0.00000

B3G

Infos

# 135

1547.47280

18.31970

B2U

Infos

# 136

1563.82550

0.00000

B3G

Infos

# 137

1565.84530

196.10730

B1U

Infos

# 138

1575.17570

0.00000

AG

Infos

# 139

1581.28890

0.00000

B3G

Infos

# 140

1584.17260

253.54440

B1U

Infos

# 141

1591.77700

86.08310

B1U

Infos

# 142

1606.67280

0.00000

B3G

Infos

# 143

1610.55510

101.32710

B2U

Infos

# 144

1623.31680

0.00000

AG

Infos

# 145

1635.74510

76.97320

B2U

Infos

# 146

1653.60240

0.00000

AG

Infos

# 147

3203.01910

0.00000

B3G

Infos

# 148

3203.17450

0.05770

B2U

Infos

# 149

3205.25220

1.23040

B1U

Infos

# 150

3205.55810

0.00000

AG

Infos

# 151

3208.11740

0.00000

B3G

Infos

# 152

3208.38560

0.60570

B1U

Infos

# 153

3208.56580

1.31500

B2U

Infos

# 154

3208.86200

0.00000

AG

Infos

# 155

3210.41170

0.12390

B1U

Infos

# 156

3210.47070

0.00000

B3G

Infos

# 157

3221.27940

0.12670

B2U

Infos

# 158

3221.32840

0.00000

AG

Infos

# 159

3221.57780

0.00000

B3G

Infos

# 160

3221.62020

0.66780

B1U

Infos

# 161

3223.97130

0.05980

B2U

Infos

# 162

3223.98690

0.00000

AG

Infos