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Tetrabenzocoronene++ (C36H16++)
Electronic States :

Energy
(eV)

-1381.39087

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00615
b
0.00361
c
0.00227

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

39.06580

0.00000

AU

Infos

# 2

55.51850

2.05960

B3U

Infos

# 3

80.42590

0.00000

B2G

Infos

# 4

100.16430

9.52160

B3U

Infos

# 5

129.83480

0.00000

B1G

Infos

# 6

149.68300

0.00000

AU

Infos

# 7

154.79960

0.00000

B1G

Infos

# 8

219.82900

1.67450

B3U

Infos

# 9

224.39640

0.00000

B2G

Infos

# 10

236.98880

0.29680

B1U

Infos

# 11

273.84510

4.02000

B3U

Infos

# 12

281.52270

0.00000

B3G

Infos

# 13

284.57570

0.00000

AU

Infos

# 14

286.09050

0.00000

B2G

Infos

# 15

291.25220

2.68860

B2U

Infos

# 16

307.83580

0.00000

AG

Infos

# 17

313.25430

0.00000

AG

Infos

# 18

350.42120

0.00000

B1G

Infos

# 19

362.93000

0.00000

B2G

Infos

# 20

377.77230

0.00000

AU

Infos

# 21

407.30630

0.00000

AG

Infos

# 22

408.00380

0.06410

B2U

Infos

# 23

414.47150

0.00000

B1G

Infos

# 24

439.66730

5.76850

B1U

Infos

# 25

451.32300

0.00000

B3G

Infos

# 26

499.84610

0.67790

B3U

Infos

# 27

506.43540

0.00000

AU

Infos

# 28

506.61090

0.00000

AG

Infos

# 29

507.75950

0.00000

B2G

Infos

# 30

514.91040

1.84820

B3U

Infos

# 31

515.66080

39.41130

B2U

Infos

# 32

537.17630

0.00000

B3G

Infos

# 33

548.04850

0.00000

B1G

Infos

# 34

560.54480

23.11830

B3U

Infos

# 35

569.21860

5.42500

B1U

Infos

# 36

576.56360

0.00000

B1G

Infos

# 37

610.08870

5.48400

B2U

Infos

# 38

610.85540

0.00000

B3G

Infos

# 39

625.32400

7.50150

B1U

Infos

# 40

632.93330

0.00000

B3G

Infos

# 41

636.03530

0.00000

B2G

Infos

# 42

637.88150

0.00000

AG

Infos

# 43

654.42210

0.18100

B1U

Infos

# 44

672.42770

0.00000

AU

Infos

# 45

697.39950

0.00000

AU

Infos

# 46

698.52800

0.00000

B2G

Infos

# 47

733.20700

37.33880

B3U

Infos

# 48

733.28480

2.03150

B2U

Infos

# 49

764.59590

0.00000

B2G

Infos

# 50

770.73140

0.00000

AG

Infos

# 51

777.82630

0.00000

B1G

Infos

# 52

789.93720

5.72640

B1U

Infos

# 53

797.80420

0.00000

B3G

Infos

# 54

820.30310

136.87300

B3U

Infos

# 55

823.17720

0.00000

AU

Infos

# 56

824.63370

0.37450

B2U

Infos

# 57

832.50110

0.00000

B1G

Infos

# 58

858.54420

0.25370

B3U

Infos

# 59

871.59680

0.00000

B3G

Infos

# 60

886.34060

0.00000

B2G

Infos

# 61

913.07460

0.00000

B3G

Infos

# 62

918.84730

0.00000

AU

Infos

# 63

927.75990

0.00000

B1G

Infos

# 64

936.89280

0.27420

B1U

Infos

# 65

948.97980

0.00000

AG

Infos

# 66

956.63810

10.65310

B3U

Infos

# 67

964.49820

0.00000

B2G

Infos

# 68

966.92330

0.00000

AU

Infos

# 69

974.48680

0.00000

B1G

Infos

# 70

1003.56390

0.00000

B2G

Infos

# 71

1005.85400

0.00000

AU

Infos

# 72

1006.59290

46.73620

B3U

Infos

# 73

1019.92860

1.71490

B2U

Infos

# 74

1020.92890

0.00000

AU

Infos

# 75

1021.26000

0.00000

B2G

Infos

# 76

1023.28650

0.00000

B1G

Infos

# 77

1024.77270

4.88090

B3U

Infos

# 78

1043.34650

6.43250

B1U

Infos

# 79

1049.13870

0.00000

AG

Infos

# 80

1106.95520

12.54810

B2U

Infos

# 81

1107.37670

0.00000

B3G

Infos

# 82

1112.09450

0.00000

AG

Infos

# 83

1124.59220

3.72770

B1U

Infos

# 84

1131.25690

0.00000

AG

Infos

# 85

1169.16360

7.60940

B1U

Infos

# 86

1175.90120

0.00000

B3G

Infos

# 87

1183.70840

137.73390

B2U

Infos

# 88

1206.12270

0.00000

B3G

Infos

# 89

1212.35270

0.00000

B2G

Infos

# 90

1216.14800

60.30640

B2U

Infos

# 91

1220.41780

6.51370

B1U

Infos

# 92

1227.92940

0.00000

AG

Infos

# 93

1229.54540

96.07590

B2U

Infos

# 94

1247.25060

0.00000

AG

Infos

# 95

1252.08090

0.00000

B3G

Infos

# 96

1264.99150

14.65810

B1U

Infos

# 97

1305.60770

391.60350

B2U

Infos

# 98

1311.77450

0.00000

B3G

Infos

# 99

1322.44690

0.00000

AG

Infos

# 100

1327.44810

0.85520

B1U

Infos

# 101

1345.33170

0.00000

B3G

Infos

# 102

1371.20020

182.83290

B2U

Infos

# 103

1377.21740

0.00000

AG

Infos

# 104

1386.28660

290.42730

B2U

Infos

# 105

1403.77920

276.23280

B1U

Infos

# 106

1405.13990

0.00000

AG

Infos

# 107

1413.90060

0.00000

B3G

Infos

# 108

1415.31210

73.57550

B2U

Infos

# 109

1416.13190

0.21820

B1U

Infos

# 110

1431.41280

0.00000

AG

Infos

# 111

1445.00970

150.14950

B2U

Infos

# 112

1449.96230

68.44230

B1U

Infos

# 113

1462.84600

3.84780

B1U

Infos

# 114

1464.47490

0.70260

B2U

Infos

# 115

1471.85200

0.00000

B3G

Infos

# 116

1472.73590

0.00000

AG

Infos

# 117

1487.02050

0.00000

B3G

Infos

# 118

1493.41340

0.00000

AG

Infos

# 119

1516.65420

9.58650

B2U

Infos

# 120

1523.19200

0.00000

B3G

Infos

# 121

1531.77350

0.00000

AG

Infos

# 122

1543.19900

435.09110

B2U

Infos

# 123

1559.19380

54.25250

B1U

Infos

# 124

1570.66220

15.00280

B1U

Infos

# 125

1576.83530

0.00000

AG

Infos

# 126

1602.85460

0.00000

B3G

Infos

# 127

1608.74020

92.13710

B1U

Infos

# 128

1612.59380

0.00000

B3G

Infos

# 129

1622.71220

0.53150

B2U

Infos

# 130

1626.65080

547.17490

B2U

Infos

# 131

1629.54480

0.00000

AG

Infos

# 132

1630.97370

0.00000

B3G

Infos

# 133

1647.83960

50.90280

B1U

Infos

# 134

1649.53530

0.00000

AG

Infos

# 135

3200.61180

0.90150

B2U

Infos

# 136

3200.62290

0.00000

B3G

Infos

# 137

3202.93880

1.77590

B1U

Infos

# 138

3203.01600

0.00000

AG

Infos

# 139

3212.14740

0.00000

B3G

Infos

# 140

3212.28770

2.88700

B1U

Infos

# 141

3212.54910

0.14520

B2U

Infos

# 142

3212.73000

0.00000

AG

Infos

# 143

3221.37490

0.00000

B3G

Infos

# 144

3221.43750

0.16310

B1U

Infos

# 145

3229.43510

0.64570

B2U

Infos

# 146

3229.51390

0.00000

AG

Infos

# 147

3234.52200

0.00000

B3G

Infos

# 148

3234.54450

1.45960

B1U

Infos

# 149

3243.76650

0.25090

B2U

Infos

# 150

3243.78210

0.00000

AG

Infos