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Circumanthracene- (C40H16-)
Electronic States :

Energy
(eV)

-1534.51352

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00617
b
0.00255
c
0.00180

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

43.79830

0.43070

B3U

Infos

# 2

46.83270

0.00000

AU

Infos

# 3

101.97200

0.00000

B1G

Infos

# 4

106.88360

2.50880

B3U

Infos

# 5

113.85410

0.00000

B2G

Infos

# 6

154.44310

0.00000

B1G

Infos

# 7

169.10240

0.06920

B3U

Infos

# 8

204.36360

0.00000

AU

Infos

# 9

208.92610

9.02530

B1U

Infos

# 10

247.13340

0.00000

B1G

Infos

# 11

260.73540

5.46140

B3U

Infos

# 12

270.70190

0.00000

B2G

Infos

# 13

274.64970

0.00000

AG

Infos

# 14

277.67270

0.00000

B3G

Infos

# 15

291.95850

0.00000

AU

Infos

# 16

304.23600

0.00000

B2G

Infos

# 17

355.68880

0.46050

B3U

Infos

# 18

361.61680

0.00000

AU

Infos

# 19

376.99120

0.00000

B1G

Infos

# 20

388.16420

0.00000

B2G

Infos

# 21

392.67100

0.56990

B2U

Infos

# 22

397.76520

0.00000

AG

Infos

# 23

404.82660

8.67340

B2U

Infos

# 24

413.16140

0.00000

B3G

Infos

# 25

414.87300

0.00000

B1G

Infos

# 26

429.04370

1.70800

B1U

Infos

# 27

434.59490

0.00000

AG

Infos

# 28

489.72790

9.52630

B2U

Infos

# 29

499.33550

0.00000

AU

Infos

# 30

499.82500

0.00000

AG

Infos

# 31

501.86350

0.00000

B2G

Infos

# 32

502.91430

0.00000

B3G

Infos

# 33

515.40310

0.04520

B3U

Infos

# 34

535.11280

1.51270

B1U

Infos

# 35

554.25090

0.00000

B1G

Infos

# 36

567.61230

0.00000

AG

Infos

# 37

571.16540

0.29830

B1U

Infos

# 38

576.26190

15.14340

B3U

Infos

# 39

584.34920

25.76640

B2U

Infos

# 40

595.22720

0.00000

AU

Infos

# 41

604.54280

28.34110

B3U

Infos

# 42

618.02030

0.00000

B3G

Infos

# 43

622.46370

0.00000

B2G

Infos

# 44

631.63210

0.00000

B3G

Infos

# 45

642.09470

0.00000

B1G

Infos

# 46

657.07320

0.04960

B1U

Infos

# 47

679.47820

0.00000

AU

Infos

# 48

690.71150

0.00000

B2G

Infos

# 49

691.58830

0.00000

B3G

Infos

# 50

703.36710

10.27080

B2U

Infos

# 51

705.80380

0.00000

B2G

Infos

# 52

720.56560

2.65450

B1U

Infos

# 53

752.38660

1.90020

B2U

Infos

# 54

755.47380

1.01770

B3U

Infos

# 55

766.87280

0.00000

B1G

Infos

# 56

772.69350

0.00000

AG

Infos

# 57

776.11240

0.00000

AU

Infos

# 58

782.92050

0.13130

B1U

Infos

# 59

783.82080

0.00000

B3G

Infos

# 60

786.98510

0.00000

B1G

Infos

# 61

804.40570

2.21270

B3U

Infos

# 62

809.44100

0.00000

AU

Infos

# 63

815.80890

0.00000

AG

Infos

# 64

819.38050

0.00000

B2G

Infos

# 65

826.09940

0.00000

B3G

Infos

# 66

834.05350

7.78850

B3U

Infos

# 67

839.49290

0.00000

B1G

Infos

# 68

852.40910

0.00000

AU

Infos

# 69

859.09470

226.37640

B3U

Infos

# 70

869.88090

0.00000

B1G

Infos

# 71

874.54410

0.00000

B2G

Infos

# 72

891.26460

0.00000

B2G

Infos

# 73

906.71030

0.00000

B3G

Infos

# 74

923.63960

0.22680

B1U

Infos

# 75

933.92230

69.85770

B3U

Infos

# 76

937.57580

0.00000

AU

Infos

# 77

938.33190

0.00000

B2G

Infos

# 78

955.12350

0.00000

B1G

Infos

# 79

955.26770

0.00950

B2U

Infos

# 80

956.96120

3.70050

B3U

Infos

# 81

959.41740

0.00000

AU

Infos

# 82

960.04440

0.00000

B2G

Infos

# 83

968.53540

0.08610

B1U

Infos

# 84

979.07380

0.00000

AU

Infos

# 85

999.35700

0.00000

AG

Infos

# 86

1047.17050

6.46470

B2U

Infos

# 87

1077.99870

0.00000

AG

Infos

# 88

1112.71710

0.00000

B3G

Infos

# 89

1124.84240

0.00000

AG

Infos

# 90

1130.42450

2.86240

B1U

Infos

# 91

1153.20430

0.00740

B2U

Infos

# 92

1155.34570

0.00000

B3G

Infos

# 93

1161.58200

45.56520

B1U

Infos

# 94

1164.61370

0.00000

AG

Infos

# 95

1164.77860

0.00000

B2G

Infos

# 96

1166.58930

0.04220

B2U

Infos

# 97

1185.00430

0.00000

B3G

Infos

# 98

1195.60660

11.24350

B2U

Infos

# 99

1224.95750

0.00000

AG

Infos

# 100

1236.57000

2.77120

B1U

Infos

# 101

1237.36530

44.29660

B2U

Infos

# 102

1237.44080

0.00000

B3G

Infos

# 103

1241.27720

9.61070

B1U

Infos

# 104

1242.11030

0.00000

AG

Infos

# 105

1269.63250

0.00000

AG

Infos

# 106

1281.47430

13.63670

B2U

Infos

# 107

1289.51080

0.00000

B3G

Infos

# 108

1307.33600

19.44660

B1U

Infos

# 109

1329.06920

0.00000

B3G

Infos

# 110

1339.01070

564.66390

B2U

Infos

# 111

1349.89300

24.13900

B1U

Infos

# 112

1372.96690

0.00000

AG

Infos

# 113

1375.73890

335.45980

B2U

Infos

# 114

1393.12460

0.00000

AG

Infos

# 115

1397.56900

14.02300

B2U

Infos

# 116

1405.68470

0.00000

AG

Infos

# 117

1414.99070

0.00000

B3G

Infos

# 118

1417.86380

9.34950

B1U

Infos

# 119

1429.61670

29.25930

B2U

Infos

# 120

1431.15980

4.21930

B1U

Infos

# 121

1434.67580

0.00000

B3G

Infos

# 122

1437.95120

0.00000

AG

Infos

# 123

1438.68670

39.88020

B1U

Infos

# 124

1439.76060

4.87260

B2U

Infos

# 125

1459.44440

0.00000

B3G

Infos

# 126

1460.01150

0.00000

AG

Infos

# 127

1463.06510

124.76160

B2U

Infos

# 128

1472.46730

0.00000

B3G

Infos

# 129

1485.08910

0.00000

AG

Infos

# 130

1507.05710

24.92780

B2U

Infos

# 131

1509.40250

104.23270

B2U

Infos

# 132

1512.59840

4.60410

B1U

Infos

# 133

1519.08420

0.00000

AG

Infos

# 134

1528.35950

7.24150

B1U

Infos

# 135

1545.95130

0.00000

B3G

Infos

# 136

1567.74740

0.00000

B3G

Infos

# 137

1581.60720

0.67740

B1U

Infos

# 138

1587.62110

0.00000

AG

Infos

# 139

1593.19290

0.00000

B3G

Infos

# 140

1605.16950

0.90310

B1U

Infos

# 141

1627.31140

242.38000

B2U

Infos

# 142

1639.72750

0.00000

AG

Infos

# 143

1640.10190

2.78510

B1U

Infos

# 144

1640.14040

26.70660

B2U

Infos

# 145

1645.37760

0.00000

B3G

Infos

# 146

1646.71610

0.00000

AG

Infos

# 147

3158.28330

0.00000

B3G

Infos

# 148

3158.32040

2.43790

B1U

Infos

# 149

3159.71000

23.30390

B2U

Infos

# 150

3159.81330

0.00000

AG

Infos

# 151

3161.43600

8.47200

B1U

Infos

# 152

3161.45210

0.00000

B3G

Infos

# 153

3166.82490

5.74510

B2U

Infos

# 154

3166.99120

0.00000

B3G

Infos

# 155

3171.74380

36.80920

B1U

Infos

# 156

3171.83050

0.00000

AG

Infos

# 157

3179.94330

6.60230

B2U

Infos

# 158

3180.17690

0.00000

AG

Infos

# 159

3181.64450

0.00000

B3G

Infos

# 160

3182.07610

207.37440

B1U

Infos

# 161

3183.59350

257.06730

B2U

Infos

# 162

3184.23340

0.00000

AG

Infos