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Tetrabenzocoronene++ (C36H16++)
Electronic States :

Energy
(eV)

-1381.35789

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00617
b
0.00359
c
0.00227

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

37.34530

0.00000

AU

Infos

# 2

55.16070

2.19470

B3U

Infos

# 3

79.04760

0.00000

B2G

Infos

# 4

99.34630

8.59200

B3U

Infos

# 5

126.18870

0.00000

B1G

Infos

# 6

144.51550

0.00000

AU

Infos

# 7

155.84030

0.00000

B1G

Infos

# 8

215.84970

0.60790

B3U

Infos

# 9

217.65680

0.00000

B2G

Infos

# 10

229.12050

31.74750

B1U

Infos

# 11

272.16640

0.00000

AU

Infos

# 12

275.68970

0.00000

B3G

Infos

# 13

277.15280

3.60410

B3U

Infos

# 14

288.21180

0.00000

B2G

Infos

# 15

293.13290

4.09200

B2U

Infos

# 16

307.92450

0.00000

AG

Infos

# 17

312.32840

0.00000

AG

Infos

# 18

335.16230

0.00000

B1G

Infos

# 19

359.48890

0.00000

AU

Infos

# 20

369.22490

0.00000

B2G

Infos

# 21

401.86820

0.00000

B1G

Infos

# 22

407.73970

0.00000

AG

Infos

# 23

411.68340

0.05580

B2U

Infos

# 24

436.79240

1.93860

B1U

Infos

# 25

449.73120

0.00000

B3G

Infos

# 26

488.97410

0.00000

AU

Infos

# 27

492.62650

4.79350

B3U

Infos

# 28

504.01380

0.00000

AG

Infos

# 29

505.78770

0.00000

B2G

Infos

# 30

515.78600

2.16780

B2U

Infos

# 31

523.91310

1.56420

B3U

Infos

# 32

535.59650

0.00000

B1G

Infos

# 33

537.43060

0.00000

B3G

Infos

# 34

557.75590

18.80390

B3U

Infos

# 35

563.39410

35.98530

B1U

Infos

# 36

572.23080

0.00000

B1G

Infos

# 37

606.53280

26.81310

B2U

Infos

# 38

606.90350

0.00000

B3G

Infos

# 39

615.05470

41.16030

B1U

Infos

# 40

628.34960

0.00000

AG

Infos

# 41

628.51570

0.00000

B2G

Infos

# 42

631.23160

0.00000

B3G

Infos

# 43

647.96830

40.23120

B1U

Infos

# 44

663.79600

0.00000

AU

Infos

# 45

688.98760

0.00000

AU

Infos

# 46

691.25250

0.00000

B2G

Infos

# 47

726.00430

36.97890

B2U

Infos

# 48

726.48640

40.30480

B3U

Infos

# 49

753.22510

0.00000

B2G

Infos

# 50

763.05150

0.00000

AG

Infos

# 51

766.42710

0.00000

B1G

Infos

# 52

791.84610

8.82580

B1U

Infos

# 53

794.46620

0.00000

B3G

Infos

# 54

813.95800

0.00000

AU

Infos

# 55

815.16390

128.09250

B3U

Infos

# 56

823.85370

0.00000

B1G

Infos

# 57

826.71550

0.50320

B2U

Infos

# 58

851.87300

0.12630

B3U

Infos

# 59

861.53480

0.00000

B3G

Infos

# 60

880.78540

0.00000

B2G

Infos

# 61

886.52510

0.00000

AU

Infos

# 62

897.57240

0.00000

B1G

Infos

# 63

910.93760

0.00000

B3G

Infos

# 64

935.28780

29.14460

B1U

Infos

# 65

938.32830

0.00000

AG

Infos

# 66

939.48560

22.96820

B3U

Infos

# 67

941.72440

0.00000

B2G

Infos

# 68

948.27920

0.00000

AU

Infos

# 69

959.60380

0.00000

B1G

Infos

# 70

975.20800

0.00000

AU

Infos

# 71

976.45100

0.00000

B2G

Infos

# 72

979.92040

54.21730

B3U

Infos

# 73

1014.28260

0.00000

AU

Infos

# 74

1014.62240

0.00000

B2G

Infos

# 75

1018.38200

0.00000

B1G

Infos

# 76

1018.79770

0.27770

B3U

Infos

# 77

1023.00990

0.03460

B2U

Infos

# 78

1035.87760

2.35900

B1U

Infos

# 79

1052.53230

0.00000

AG

Infos

# 80

1102.58880

45.19580

B2U

Infos

# 81

1107.99470

0.00000

AG

Infos

# 82

1108.02390

0.00000

B3G

Infos

# 83

1121.62060

5.95060

B1U

Infos

# 84

1126.78510

0.00000

AG

Infos

# 85

1157.83090

28.81190

B1U

Infos

# 86

1168.61330

0.00000

B2G

Infos

# 87

1170.11570

0.00000

B3G

Infos

# 88

1177.57880

180.53520

B2U

Infos

# 89

1198.67300

0.00000

B3G

Infos

# 90

1209.54870

2.63740

B2U

Infos

# 91

1211.41020

25.09210

B1U

Infos

# 92

1225.84240

0.00000

AG

Infos

# 93

1226.93030

151.77760

B2U

Infos

# 94

1240.68220

0.00000

AG

Infos

# 95

1245.04840

0.00000

B3G

Infos

# 96

1259.66270

28.65660

B1U

Infos

# 97

1303.99530

0.00000

B3G

Infos

# 98

1307.48350

101.11420

B1U

Infos

# 99

1309.34280

14.93710

B2U

Infos

# 100

1321.82040

0.00000

AG

Infos

# 101

1338.77450

0.00000

B3G

Infos

# 102

1358.63190

501.99680

B2U

Infos

# 103

1365.38540

0.00000

AG

Infos

# 104

1394.20230

41.85860

B2U

Infos

# 105

1395.51030

9.29810

B1U

Infos

# 106

1395.94640

0.00000

B3G

Infos

# 107

1399.23190

3.89740

B2U

Infos

# 108

1402.14600

0.00000

AG

Infos

# 109

1414.16620

29.20380

B1U

Infos

# 110

1423.46500

0.00000

AG

Infos

# 111

1433.85500

1.06880

B2U

Infos

# 112

1435.71440

0.00000

B3G

Infos

# 113

1442.52850

14.61190

B1U

Infos

# 114

1459.02310

29.56260

B2U

Infos

# 115

1461.94860

1.89550

B1U

Infos

# 116

1464.27520

0.00000

AG

Infos

# 117

1469.52410

0.00000

B3G

Infos

# 118

1472.87340

0.00000

AG

Infos

# 119

1506.97790

0.00000

B3G

Infos

# 120

1513.55710

0.17230

B2U

Infos

# 121

1522.66670

0.00000

AG

Infos

# 122

1547.01560

2.63280

B2U

Infos

# 123

1556.06630

54.84970

B1U

Infos

# 124

1562.64540

0.00000

AG

Infos

# 125

1564.13020

1.25150

B1U

Infos

# 126

1566.39340

0.00000

B3G

Infos

# 127

1583.04670

2.05600

B1U

Infos

# 128

1594.38260

12.23470

B2U

Infos

# 129

1599.32980

0.00000

B3G

Infos

# 130

1608.45370

6.28200

B1U

Infos

# 131

1610.58370

0.00000

AG

Infos

# 132

1616.37300

0.00000

B3G

Infos

# 133

1620.18120

103.90140

B2U

Infos

# 134

1626.13360

0.00000

AG

Infos

# 135

3204.99930

0.00000

B3G

Infos

# 136

3205.22380

0.00310

B2U

Infos

# 137

3207.14880

35.52800

B1U

Infos

# 138

3207.76320

0.00000

AG

Infos

# 139

3211.97400

0.00000

B3G

Infos

# 140

3212.07180

37.56790

B1U

Infos

# 141

3212.43750

0.21460

B2U

Infos

# 142

3212.79040

0.00000

AG

Infos

# 143

3225.34830

4.85430

B1U

Infos

# 144

3225.39020

0.00000

B3G

Infos

# 145

3229.85140

1.71090

B2U

Infos

# 146

3229.89060

0.00000

AG

Infos

# 147

3236.29480

9.99740

B1U

Infos

# 148

3236.35680

0.00000

B3G

Infos

# 149

3250.81110

0.01680

B2U

Infos

# 150

3250.89450

0.00000

AG

Infos