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Tetrabenzocoronene+ (C36H16+)
Electronic States :

Energy
(eV)

-1381.71134

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00614
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

35.78510

0.00000

AU

Infos

# 2

55.52250

1.24200

B3U

Infos

# 3

74.88650

0.00000

B2G

Infos

# 4

101.66470

6.23330

B3U

Infos

# 5

129.67040

0.00000

B1G

Infos

# 6

143.77750

0.00000

AU

Infos

# 7

157.92500

0.00000

B1G

Infos

# 8

219.61080

0.51580

B3U

Infos

# 9

221.02450

0.00000

B2G

Infos

# 10

232.05010

37.58860

B1U

Infos

# 11

278.19330

0.00000

B3G

Infos

# 12

282.62710

0.00000

AU

Infos

# 13

283.17650

3.93980

B3U

Infos

# 14

289.76590

0.00000

B2G

Infos

# 15

293.93290

1.92820

B2U

Infos

# 16

309.32730

0.00000

AG

Infos

# 17

314.46440

0.00000

AG

Infos

# 18

344.53150

0.00000

B1G

Infos

# 19

367.13140

0.00000

AU

Infos

# 20

371.99930

0.00000

B2G

Infos

# 21

405.79380

0.00000

AG

Infos

# 22

410.47280

0.03350

B2U

Infos

# 23

416.03170

0.00000

B1G

Infos

# 24

438.41500

4.12670

B1U

Infos

# 25

451.44760

0.00000

B3G

Infos

# 26

507.17330

0.00000

AG

Infos

# 27

509.98130

0.51940

B3U

Infos

# 28

510.29920

0.00000

AU

Infos

# 29

516.42070

0.00000

B2G

Infos

# 30

519.83160

15.11360

B2U

Infos

# 31

530.92000

0.02660

B3U

Infos

# 32

541.31070

0.00000

B3G

Infos

# 33

553.30630

0.00000

B1G

Infos

# 34

565.96630

38.68660

B1U

Infos

# 35

567.23080

20.25290

B3U

Infos

# 36

586.48660

0.00000

B1G

Infos

# 37

610.68520

0.10090

B2U

Infos

# 38

611.78820

0.00000

B3G

Infos

# 39

621.36880

48.91510

B1U

Infos

# 40

634.36280

0.00000

B3G

Infos

# 41

638.01000

0.00000

AG

Infos

# 42

645.72000

0.00000

B2G

Infos

# 43

652.91390

40.41010

B1U

Infos

# 44

676.88040

0.00000

AU

Infos

# 45

700.84970

0.00000

AU

Infos

# 46

702.15300

0.00000

B2G

Infos

# 47

733.62990

0.00450

B2U

Infos

# 48

745.50840

45.83960

B3U

Infos

# 49

762.96710

0.00000

B2G

Infos

# 50

773.82740

0.00000

AG

Infos

# 51

781.43680

0.00000

B1G

Infos

# 52

789.51950

1.43530

B1U

Infos

# 53

796.77540

0.00000

B3G

Infos

# 54

813.06600

0.00000

AU

Infos

# 55

815.00540

130.65080

B3U

Infos

# 56

826.47780

0.22130

B2U

Infos

# 57

827.15190

0.00000

B1G

Infos

# 58

868.88690

0.00000

B3G

Infos

# 59

869.07740

6.82070

B3U

Infos

# 60

884.74100

0.00000

AU

Infos

# 61

885.76740

0.00000

B2G

Infos

# 62

895.51750

0.00000

B1G

Infos

# 63

913.22340

0.00000

B3G

Infos

# 64

930.47940

19.32120

B3U

Infos

# 65

936.99410

33.87300

B1U

Infos

# 66

940.43040

0.00000

AU

Infos

# 67

946.33290

0.00000

B1G

Infos

# 68

946.51350

0.00000

AG

Infos

# 69

947.52920

0.00000

B2G

Infos

# 70

969.45000

0.00000

B2G

Infos

# 71

973.67500

61.32060

B3U

Infos

# 72

1002.44050

0.00000

AU

Infos

# 73

1003.20450

0.00000

B2G

Infos

# 74

1006.74790

0.00000

B1G

Infos

# 75

1007.20190

2.45740

B3U

Infos

# 76

1018.76490

5.22390

B2U

Infos

# 77

1039.56240

5.53630

B1U

Infos

# 78

1045.56720

0.00000

AU

Infos

# 79

1048.83410

0.00000

AG

Infos

# 80

1102.16300

0.00000

B3G

Infos

# 81

1107.26060

0.07740

B2U

Infos

# 82

1107.76060

0.00000

AG

Infos

# 83

1119.50660

4.78740

B1U

Infos

# 84

1128.53720

0.00000

AG

Infos

# 85

1162.49220

64.35370

B1U

Infos

# 86

1171.10870

0.00000

B3G

Infos

# 87

1178.18680

46.11520

B2U

Infos

# 88

1194.83210

0.00000

B3G

Infos

# 89

1208.55600

48.26660

B2U

Infos

# 90

1212.61850

26.02320

B1U

Infos

# 91

1217.14590

0.00000

AG

Infos

# 92

1222.58130

43.17100

B2U

Infos

# 93

1238.64360

0.00000

AG

Infos

# 94

1247.06990

0.00000

B3G

Infos

# 95

1253.09180

0.00000

B2G

Infos

# 96

1255.72610

27.56230

B1U

Infos

# 97

1302.15760

227.61070

B2U

Infos

# 98

1312.89880

0.00000

B3G

Infos

# 99

1321.63810

130.21190

B1U

Infos

# 100

1325.21690

0.00000

AG

Infos

# 101

1338.56060

0.00000

B3G

Infos

# 102

1358.42490

0.00000

AG

Infos

# 103

1361.51260

8.60800

B2U

Infos

# 104

1382.12340

247.90430

B2U

Infos

# 105

1390.12870

0.00000

AG

Infos

# 106

1395.59980

91.47230

B2U

Infos

# 107

1406.60970

0.12770

B1U

Infos

# 108

1408.63650

0.00000

B3G

Infos

# 109

1410.99540

33.00840

B1U

Infos

# 110

1428.22570

0.00000

AG

Infos

# 111

1432.76090

78.91980

B2U

Infos

# 112

1436.38270

35.99990

B1U

Infos

# 113

1439.45170

0.00000

B3G

Infos

# 114

1460.99930

0.22580

B1U

Infos

# 115

1462.59530

0.67900

B2U

Infos

# 116

1467.21990

0.00000

AG

Infos

# 117

1482.82960

0.00000

B3G

Infos

# 118

1484.72450

0.00000

AG

Infos

# 119

1512.19170

0.00000

B3G

Infos

# 120

1513.65850

0.00640

B2U

Infos

# 121

1529.53220

0.00000

AG

Infos

# 122

1546.13210

73.40330

B2U

Infos

# 123

1554.42790

0.41460

B1U

Infos

# 124

1577.51990

43.62180

B1U

Infos

# 125

1583.35750

0.00000

AG

Infos

# 126

1601.41370

0.00000

B3G

Infos

# 127

1606.25860

0.09330

B1U

Infos

# 128

1613.24650

0.00000

B3G

Infos

# 129

1616.28280

151.97570

B2U

Infos

# 130

1619.98850

0.00000

AG

Infos

# 131

1629.31640

0.22420

B2U

Infos

# 132

1636.48170

0.00000

B3G

Infos

# 133

1639.85420

0.00000

AG

Infos

# 134

1649.71450

0.95520

B1U

Infos

# 135

3196.71380

0.00000

B3G

Infos

# 136

3196.91810

0.11840

B2U

Infos

# 137

3199.28630

6.21500

B1U

Infos

# 138

3199.74870

0.00000

AG

Infos

# 139

3203.35140

0.00000

B3G

Infos

# 140

3203.72750

9.53340

B1U

Infos

# 141

3204.04550

0.14480

B2U

Infos

# 142

3204.52200

0.00000

AG

Infos

# 143

3214.97850

0.00000

B3G

Infos

# 144

3215.03930

27.99630

B1U

Infos

# 145

3220.25440

8.83980

B2U

Infos

# 146

3220.39290

0.00000

AG

Infos

# 147

3227.05870

0.00000

B3G

Infos

# 148

3227.10580

2.85230

B1U

Infos

# 149

3239.63500

14.44100

B2U

Infos

# 150

3239.68610

0.00000

AG

Infos