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Tetrabenzocoronene- (C36H16-)
Electronic States :

Energy
(eV)

-1381.98336

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00615
b
0.00358
c
0.00226

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

33.03940

0.00000

AU

Infos

# 2

55.67560

0.55320

B3U

Infos

# 3

72.55100

0.00000

B2G

Infos

# 4

102.99870

1.93860

B3U

Infos

# 5

126.45150

0.00000

B1G

Infos

# 6

142.14560

0.00000

AU

Infos

# 7

161.52500

0.00000

B1G

Infos

# 8

214.62420

0.07600

B3U

Infos

# 9

217.18800

0.00000

B2G

Infos

# 10

234.54700

37.39050

B1U

Infos

# 11

273.65760

0.00000

AU

Infos

# 12

275.15810

0.00000

B3G

Infos

# 13

293.36140

0.00000

B2G

Infos

# 14

297.43650

0.02190

B2U

Infos

# 15

300.89610

3.61480

B3U

Infos

# 16

309.40700

0.00000

AG

Infos

# 17

317.34410

0.00000

AG

Infos

# 18

322.61290

0.00000

B1G

Infos

# 19

348.67030

0.00000

AU

Infos

# 20

389.13960

0.00000

B2G

Infos

# 21

403.64930

0.00000

AG

Infos

# 22

412.02810

0.67070

B2U

Infos

# 23

413.31780

0.00000

B1G

Infos

# 24

435.92570

11.55130

B1U

Infos

# 25

450.37680

0.00000

B3G

Infos

# 26

506.61230

0.00000

AG

Infos

# 27

519.50750

0.00000

AU

Infos

# 28

520.90110

0.15680

B3U

Infos

# 29

523.51300

1.17760

B2U

Infos

# 30

541.95660

0.00000

B2G

Infos

# 31

545.96230

0.00000

B3G

Infos

# 32

559.38250

3.00840

B3U

Infos

# 33

559.41970

0.00000

B1G

Infos

# 34

566.80580

24.24850

B1U

Infos

# 35

578.93020

14.12630

B3U

Infos

# 36

599.07540

0.00000

B1G

Infos

# 37

608.44460

28.92190

B2U

Infos

# 38

611.73520

0.00000

B3G

Infos

# 39

622.90460

49.08700

B1U

Infos

# 40

634.30810

0.00000

B3G

Infos

# 41

638.02880

0.00000

AG

Infos

# 42

652.99550

64.20930

B1U

Infos

# 43

660.75790

0.00000

B2G

Infos

# 44

677.02310

0.00000

AU

Infos

# 45

692.63370

0.00000

AU

Infos

# 46

707.65530

0.00000

B2G

Infos

# 47

727.96240

0.00000

B2G

Infos

# 48

728.45140

4.68990

B2U

Infos

# 49

742.32390

98.04190

B3U

Infos

# 50

751.44240

0.00000

B1G

Infos

# 51

774.26080

0.00000

AG

Infos

# 52

775.05210

0.00000

AU

Infos

# 53

779.52090

28.84260

B1U

Infos

# 54

792.15050

0.00000

B3G

Infos

# 55

792.78260

0.00000

B1G

Infos

# 56

800.38480

89.02680

B3U

Infos

# 57

815.85910

0.00000

AU

Infos

# 58

823.67370

15.11840

B2U

Infos

# 59

837.00020

0.00000

B2G

Infos

# 60

842.94530

83.36220

B3U

Infos

# 61

845.06070

0.00000

B1G

Infos

# 62

866.94190

0.00000

B3G

Infos

# 63

866.98470

17.57060

B3U

Infos

# 64

871.61870

0.00000

AU

Infos

# 65

886.76400

0.00000

B1G

Infos

# 66

900.28180

0.00000

B2G

Infos

# 67

909.76440

0.00000

B3G

Infos

# 68

919.88480

0.00000

B2G

Infos

# 69

934.56020

77.33210

B1U

Infos

# 70

937.94690

0.00000

AG

Infos

# 71

949.54560

59.06840

B3U

Infos

# 72

952.35480

0.00000

AU

Infos

# 73

953.42160

0.00000

B2G

Infos

# 74

956.59920

0.00000

B1G

Infos

# 75

956.83650

4.84210

B3U

Infos

# 76

1012.23240

2.55860

B2U

Infos

# 77

1035.49010

36.55280

B1U

Infos

# 78

1043.72730

0.00000

AG

Infos

# 79

1081.56880

0.00000

AU

Infos

# 80

1092.68090

0.00000

B3G

Infos

# 81

1098.62520

0.00000

AG

Infos

# 82

1100.83590

101.60410

B2U

Infos

# 83

1107.87940

0.26830

B1U

Infos

# 84

1120.23450

0.00000

AG

Infos

# 85

1150.98940

46.92510

B1U

Infos

# 86

1157.55530

0.00000

B3G

Infos

# 87

1165.63100

27.08380

B2U

Infos

# 88

1180.84530

0.00000

B3G

Infos

# 89

1193.32830

88.67350

B1U

Infos

# 90

1198.85830

18.78490

B2U

Infos

# 91

1201.39670

0.00000

AG

Infos

# 92

1209.18640

0.12260

B2U

Infos

# 93

1227.47210

0.00000

AG

Infos

# 94

1235.07150

0.00000

B3G

Infos

# 95

1243.26340

96.89240

B1U

Infos

# 96

1264.27060

0.00000

B2G

Infos

# 97

1291.72750

124.84540

B2U

Infos

# 98

1299.35410

0.00000

B3G

Infos

# 99

1310.20060

224.27420

B1U

Infos

# 100

1314.32820

0.00000

AG

Infos

# 101

1329.41300

0.00000

B3G

Infos

# 102

1348.94380

0.00000

AG

Infos

# 103

1358.10010

5.17050

B2U

Infos

# 104

1368.71870

398.48170

B2U

Infos

# 105

1374.44370

0.00000

AG

Infos

# 106

1386.29630

34.97610

B2U

Infos

# 107

1386.96770

75.42240

B1U

Infos

# 108

1397.04360

0.00000

B3G

Infos

# 109

1398.92490

1.03150

B1U

Infos

# 110

1413.39850

0.00000

AG

Infos

# 111

1415.81110

0.00000

B3G

Infos

# 112

1417.74250

123.23410

B1U

Infos

# 113

1420.43670

11.62540

B2U

Infos

# 114

1440.71370

66.35340

B2U

Infos

# 115

1450.45320

5.06080

B1U

Infos

# 116

1456.58280

0.00000

AG

Infos

# 117

1468.27960

0.00000

AG

Infos

# 118

1471.25010

0.00000

B3G

Infos

# 119

1504.16680

0.00000

B3G

Infos

# 120

1505.63430

79.95420

B2U

Infos

# 121

1521.43130

0.00000

AG

Infos

# 122

1531.59370

121.11230

B2U

Infos

# 123

1537.90280

384.94490

B1U

Infos

# 124

1568.14740

90.29860

B1U

Infos

# 125

1579.99450

0.00000

AG

Infos

# 126

1595.23000

153.13040

B1U

Infos

# 127

1600.02260

0.00000

B3G

Infos

# 128

1602.23010

0.00000

B3G

Infos

# 129

1604.73610

0.00000

AG

Infos

# 130

1606.83720

465.73870

B2U

Infos

# 131

1623.67060

18.91680

B2U

Infos

# 132

1629.30050

0.00000

B3G

Infos

# 133

1632.26520

0.00000

AG

Infos

# 134

1638.50930

303.58240

B1U

Infos

# 135

3161.36890

48.70870

B1U

Infos

# 136

3161.44780

0.00000

B3G

Infos

# 137

3162.14240

58.06210

B2U

Infos

# 138

3162.40420

0.00000

AG

Infos

# 139

3167.13980

0.00000

B3G

Infos

# 140

3167.23020

10.78030

B2U

Infos

# 141

3172.03060

22.05450

B1U

Infos

# 142

3172.25430

0.00000

AG

Infos

# 143

3183.05440

0.00000

B3G

Infos

# 144

3183.53240

267.65560

B1U

Infos

# 145

3184.28600

94.80730

B2U

Infos

# 146

3185.05300

0.00000

AG

Infos

# 147

3206.66600

0.00000

B3G

Infos

# 148

3206.70020

5.80350

B1U

Infos

# 149

3226.62760

56.80310

B2U

Infos

# 150

3226.79070

0.00000

AG

Infos