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Bisanthene++ (C28H14++)
Electronic States :

Energy
(eV)

-1075.18162

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00792
b
0.00759
c
0.00388

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

46.63130

0.00000

AU

Infos

# 2

83.83240

0.17070

B3U

Infos

# 3

104.07290

12.37510

B3U

Infos

# 4

106.53060

0.00000

B2G

Infos

# 5

152.59810

0.00000

B1G

Infos

# 6

198.20970

0.00000

AU

Infos

# 7

232.61360

0.00000

B1G

Infos

# 8

256.62440

0.00000

B2G

Infos

# 9

276.92230

2.23390

B2U

Infos

# 10

294.23290

2.08230

B3U

Infos

# 11

315.57220

0.00000

B3G

Infos

# 12

321.07540

0.21820

B1U

Infos

# 13

325.43370

0.00000

B2G

Infos

# 14

329.10820

0.00000

AU

Infos

# 15

329.23890

0.00000

AG

Infos

# 16

366.11900

0.00000

AG

Infos

# 17

411.72050

1.66770

B3U

Infos

# 18

435.62450

0.00000

AG

Infos

# 19

450.13550

1.35090

B2U

Infos

# 20

483.13940

0.00000

AU

Infos

# 21

486.80570

0.00000

B1G

Infos

# 22

504.46650

0.00000

B2G

Infos

# 23

506.78940

13.17650

B1U

Infos

# 24

511.96340

0.00000

B3G

Infos

# 25

513.74510

0.00000

B1G

Infos

# 26

551.18610

20.14250

B3U

Infos

# 27

552.34270

18.09850

B2U

Infos

# 28

579.01720

0.00000

B3G

Infos

# 29

589.89530

8.47570

B3U

Infos

# 30

628.86910

5.36650

B1U

Infos

# 31

629.69920

0.00000

B3G

Infos

# 32

643.69630

0.00000

AU

Infos

# 33

665.13370

0.00000

AG

Infos

# 34

676.80830

1.80270

B1U

Infos

# 35

679.57410

0.00000

B2G

Infos

# 36

686.27350

0.00000

B2G

Infos

# 37

721.65610

14.67850

B2U

Infos

# 38

735.45490

0.00000

B1G

Infos

# 39

763.69220

0.00000

AU

Infos

# 40

774.13440

0.00000

AG

Infos

# 41

794.49810

13.52450

B1U

Infos

# 42

794.53780

126.65940

B3U

Infos

# 43

830.28500

0.00000

B2G

Infos

# 44

833.09140

0.00000

B1G

Infos

# 45

842.26730

26.66340

B3U

Infos

# 46

897.38910

0.00000

AU

Infos

# 47

908.30360

0.00000

B3G

Infos

# 48

908.88330

4.22390

B2U

Infos

# 49

924.92510

0.01570

B1U

Infos

# 50

943.98430

0.00000

B2G

Infos

# 51

949.86560

20.06110

B3U

Infos

# 52

972.32010

0.00000

B1G

Infos

# 53

973.63110

0.00000

B3G

Infos

# 54

977.85780

0.00000

AU

Infos

# 55

1001.97150

0.00000

B2G

Infos

# 56

1006.21060

24.05510

B3U

Infos

# 57

1023.42590

0.00000

AU

Infos

# 58

1027.20890

0.00000

B2G

Infos

# 59

1027.43100

0.00000

B1G

Infos

# 60

1031.20600

1.81490

B3U

Infos

# 61

1032.80480

1.81730

B2U

Infos

# 62

1041.07900

0.00000

AG

Infos

# 63

1055.71890

0.00000

B2G

Infos

# 64

1104.54530

0.00000

AG

Infos

# 65

1106.45120

1.92110

B1U

Infos

# 66

1113.50580

0.00000

B3G

Infos

# 67

1120.19120

0.32160

B2U

Infos

# 68

1163.32450

0.00000

B3G

Infos

# 69

1180.31730

0.00000

AG

Infos

# 70

1187.69540

13.32760

B1U

Infos

# 71

1212.18940

0.00000

B3G

Infos

# 72

1220.35850

54.80840

B2U

Infos

# 73

1234.21500

131.62050

B2U

Infos

# 74

1236.51270

0.00000

AG

Infos

# 75

1244.79840

8.37710

B1U

Infos

# 76

1254.18040

0.00000

B3G

Infos

# 77

1297.82090

0.00000

AG

Infos

# 78

1301.73190

498.62220

B2U

Infos

# 79

1306.40370

0.14410

B1U

Infos

# 80

1324.61950

15.82700

B1U

Infos

# 81

1365.10070

0.00000

AG

Infos

# 82

1386.18650

0.15540

B2U

Infos

# 83

1400.62770

0.00000

B3G

Infos

# 84

1406.64930

427.97360

B1U

Infos

# 85

1411.83360

0.00000

AG

Infos

# 86

1422.95950

0.00000

B3G

Infos

# 87

1425.25340

85.75500

B2U

Infos

# 88

1430.57840

95.88200

B2U

Infos

# 89

1467.02130

0.00000

B3G

Infos

# 90

1468.37910

0.00000

AG

Infos

# 91

1475.50830

0.00000

AG

Infos

# 92

1481.44710

0.00000

B3G

Infos

# 93

1483.69880

85.04080

B1U

Infos

# 94

1485.29100

9.80410

B2U

Infos

# 95

1533.93960

172.34530

B2U

Infos

# 96

1536.64410

46.05180

B1U

Infos

# 97

1537.36640

0.00000

AG

Infos

# 98

1570.68790

0.00000

B3G

Infos

# 99

1576.18820

11.26050

B2U

Infos

# 100

1602.82870

0.00000

B3G

Infos

# 101

1610.80160

0.00000

B3G

Infos

# 102

1611.77770

222.81150

B1U

Infos

# 103

1624.10560

0.00000

AG

Infos

# 104

1629.34820

264.39200

B2U

Infos

# 105

1632.38590

68.40130

B1U

Infos

# 106

1644.55030

0.00000

AG

Infos

# 107

3202.07070

2.21500

B1U

Infos

# 108

3202.08110

0.00000

AG

Infos

# 109

3212.87250

0.00000

B3G

Infos

# 110

3213.12130

0.03500

B2U

Infos

# 111

3213.54250

5.58310

B1U

Infos

# 112

3213.79550

0.00000

AG

Infos

# 113

3224.55150

0.00000

B3G

Infos

# 114

3224.64190

3.53170

B1U

Infos

# 115

3231.57820

5.30310

B2U

Infos

# 116

3231.80770

0.00000

AG

Infos

# 117

3236.67730

0.00000

B3G

Infos

# 118

3236.77400

4.27180

B1U

Infos

# 119

3247.73400

2.54730

B2U

Infos

# 120

3247.79750

0.00000

AG

Infos