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Bisanthene++ (C28H14++)
Electronic States :

Energy
(eV)

-1075.13743

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00795
b
0.00754
c
0.00387

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

42.82590

0.00000

AU

Infos

# 2

81.49120

0.11140

B3U

Infos

# 3

99.85340

0.00000

B2G

Infos

# 4

104.77280

11.82570

B3U

Infos

# 5

148.50270

0.00000

B1G

Infos

# 6

183.59050

0.00000

AU

Infos

# 7

236.77510

0.00000

B1G

Infos

# 8

244.93020

0.00000

B2G

Infos

# 9

278.21560

0.48100

B3U

Infos

# 10

280.42170

1.54210

B2U

Infos

# 11

307.32730

0.00000

B3G

Infos

# 12

314.44920

2.58360

B1U

Infos

# 13

320.21470

0.00000

B2G

Infos

# 14

326.30420

0.00000

AU

Infos

# 15

332.55680

0.00000

AG

Infos

# 16

364.84030

0.00000

AG

Infos

# 17

395.03800

0.02690

B3U

Infos

# 18

435.16070

0.00000

AG

Infos

# 19

449.90070

0.72540

B2U

Infos

# 20

475.76070

0.00000

B1G

Infos

# 21

477.84720

0.00000

AU

Infos

# 22

479.28430

0.00000

B2G

Infos

# 23

499.58920

2.90450

B1U

Infos

# 24

515.14520

0.00000

B3G

Infos

# 25

520.04190

0.00000

B1G

Infos

# 26

539.02940

24.05740

B3U

Infos

# 27

551.45360

5.80240

B2U

Infos

# 28

572.43700

0.00000

B3G

Infos

# 29

582.28420

3.58120

B3U

Infos

# 30

617.17210

0.00000

AU

Infos

# 31

623.58910

0.11590

B1U

Infos

# 32

625.29120

0.00000

B3G

Infos

# 33

645.11370

0.00000

AG

Infos

# 34

658.64320

11.95240

B1U

Infos

# 35

666.29350

0.00000

B2G

Infos

# 36

674.80540

0.00000

B2G

Infos

# 37

698.81670

79.94180

B2U

Infos

# 38

721.91500

0.00000

B1G

Infos

# 39

746.26680

0.00000

AU

Infos

# 40

773.26710

0.00000

AG

Infos

# 41

773.89520

124.96560

B3U

Infos

# 42

796.66950

2.59650

B1U

Infos

# 43

815.61930

0.00000

B2G

Infos

# 44

825.63730

0.00000

B1G

Infos

# 45

832.80020

15.62420

B3U

Infos

# 46

880.33900

0.00000

AU

Infos

# 47

898.89210

46.46390

B2U

Infos

# 48

899.44930

0.00000

B3G

Infos

# 49

909.27920

0.00000

B2G

Infos

# 50

917.51580

42.23170

B3U

Infos

# 51

919.11180

8.84280

B1U

Infos

# 52

952.07610

0.00000

AU

Infos

# 53

952.36500

0.00000

B3G

Infos

# 54

953.27410

0.00000

B1G

Infos

# 55

971.77280

0.00000

B2G

Infos

# 56

975.76570

27.83540

B3U

Infos

# 57

1004.72510

0.00000

B2G

Infos

# 58

1013.82530

0.00000

AU

Infos

# 59

1017.46780

0.00000

B2G

Infos

# 60

1018.52600

0.00000

B1G

Infos

# 61

1019.76470

0.00250

B3U

Infos

# 62

1027.07000

5.14330

B2U

Infos

# 63

1043.39670

0.00000

AG

Infos

# 64

1101.18120

0.00000

AG

Infos

# 65

1106.03780

0.42870

B1U

Infos

# 66

1107.84970

0.00000

B3G

Infos

# 67

1124.05620

11.78170

B2U

Infos

# 68

1150.59640

0.00000

B3G

Infos

# 69

1170.24280

0.00000

AG

Infos

# 70

1179.31480

0.16430

B1U

Infos

# 71

1195.66090

0.00000

B3G

Infos

# 72

1213.59570

31.66990

B2U

Infos

# 73

1229.75720

80.72140

B2U

Infos

# 74

1229.80700

12.47870

B1U

Infos

# 75

1232.92980

0.00000

AG

Infos

# 76

1240.34930

0.00000

B3G

Infos

# 77

1285.31540

49.04010

B1U

Infos

# 78

1288.59620

0.00000

AG

Infos

# 79

1318.56010

4.95830

B1U

Infos

# 80

1321.79910

24.05630

B2U

Infos

# 81

1345.20200

0.00000

B3G

Infos

# 82

1369.85210

0.00000

AG

Infos

# 83

1372.55030

115.62390

B2U

Infos

# 84

1386.72430

0.00000

AG

Infos

# 85

1391.55870

0.00000

B3G

Infos

# 86

1406.91080

50.88130

B2U

Infos

# 87

1420.79140

90.39010

B2U

Infos

# 88

1428.24670

0.00000

B3G

Infos

# 89

1431.35510

25.37980

B1U

Infos

# 90

1432.61650

0.00000

AG

Infos

# 91

1461.27110

35.30150

B1U

Infos

# 92

1466.35810

0.00000

B3G

Infos

# 93

1473.18720

0.00000

AG

Infos

# 94

1475.73190

65.89630

B2U

Infos

# 95

1519.42100

65.48100

B1U

Infos

# 96

1525.44240

0.00000

AG

Infos

# 97

1528.64170

0.00000

B3G

Infos

# 98

1541.07660

1.09590

B2U

Infos

# 99

1560.75060

0.10640

B2U

Infos

# 100

1562.05240

0.00000

B3G

Infos

# 101

1568.65520

47.22030

B1U

Infos

# 102

1586.02530

0.00000

AG

Infos

# 103

1587.26160

193.81350

B1U

Infos

# 104

1625.42590

0.00000

AG

Infos

# 105

1626.12290

26.16420

B2U

Infos

# 106

1628.71100

0.00000

B3G

Infos

# 107

3208.55250

2.95060

B1U

Infos

# 108

3208.78260

0.00000

AG

Infos

# 109

3212.40720

0.00000

B3G

Infos

# 110

3212.78750

0.16600

B2U

Infos

# 111

3213.29990

26.19660

B1U

Infos

# 112

3213.95850

0.00000

AG

Infos

# 113

3228.73200

0.00000

B3G

Infos

# 114

3228.76040

0.64020

B1U

Infos

# 115

3231.93040

7.90910

B2U

Infos

# 116

3232.07770

0.00000

AG

Infos

# 117

3239.53130

8.54810

B1U

Infos

# 118

3239.61270

0.00000

B3G

Infos

# 119

3256.19890

2.55350

B2U

Infos

# 120

3256.31840

0.00000

AG

Infos