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Chrysene+ (C18H12+)
Electronic States :

Energy
(eV)

-693.07259

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.04213
b
0.00869
c
0.00720

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

43.87250

0.10360

AU

Infos

# 2

76.25930

0.86150

AU

Infos

# 3

133.12020

0.00000

BG

Infos

# 4

172.44970

0.00000

BG

Infos

# 5

184.76300

0.14700

BU

Infos

# 6

227.77170

8.02840

AU

Infos

# 7

286.29360

0.00000

AG

Infos

# 8

296.07470

2.10190

AU

Infos

# 9

375.15160

0.00000

AG

Infos

# 10

378.37330

0.00000

BG

Infos

# 11

422.91320

8.25250

AU

Infos

# 12

458.16080

0.00000

BG

Infos

# 13

474.79030

0.00000

AG

Infos

# 14

475.52080

12.37650

BU

Infos

# 15

503.35060

0.00000

BG

Infos

# 16

528.71140

7.51610

AU

Infos

# 17

536.15680

10.87530

BU

Infos

# 18

553.13770

0.70690

AU

Infos

# 19

555.15240

0.00000

AG

Infos

# 20

567.46950

15.85030

BU

Infos

# 21

685.13620

0.00000

AG

Infos

# 22

686.40550

8.73550

BU

Infos

# 23

694.29250

0.00000

BG

Infos

# 24

755.58200

11.41620

AU

Infos

# 25

768.99840

0.00000

BG

Infos

# 26

773.41000

105.29940

AU

Infos

# 27

778.22400

0.00000

AG

Infos

# 28

810.04620

0.00000

BG

Infos

# 29

856.95070

48.47800

AU

Infos

# 30

859.94870

5.83140

BU

Infos

# 31

870.68370

0.00000

BG

Infos

# 32

883.99160

0.00000

AG

Infos

# 33

892.58200

14.44460

BU

Infos

# 34

899.68780

14.66560

AU

Infos

# 35

906.03960

0.00000

BG

Infos

# 36

974.85400

0.00000

BG

Infos

# 37

981.95870

2.85380

AU

Infos

# 38

993.35720

1.15620

AU

Infos

# 39

1001.91720

0.00000

BG

Infos

# 40

1015.94410

0.00000

BG

Infos

# 41

1017.40610

0.00610

AU

Infos

# 42

1034.91740

0.00000

AG

Infos

# 43

1065.35700

15.88310

BU

Infos

# 44

1068.09070

0.00000

AG

Infos

# 45

1111.46970

13.26230

BU

Infos

# 46

1149.89570

0.00000

AG

Infos

# 47

1161.00210

113.44740

BU

Infos

# 48

1167.28280

0.00000

AG

Infos

# 49

1191.96190

21.68240

BU

Infos

# 50

1205.11840

0.00000

AG

Infos

# 51

1255.15150

245.13670

BU

Infos

# 52

1255.87360

0.00000

AG

Infos

# 53

1273.76630

47.64280

BU

Infos

# 54

1288.98900

0.00000

AG

Infos

# 55

1297.88720

55.49590

BU

Infos

# 56

1322.99700

34.77500

BU

Infos

# 57

1364.97380

0.00000

AG

Infos

# 58

1391.66120

499.83690

BU

Infos

# 59

1402.28120

0.00000

AG

Infos

# 60

1410.39350

0.00000

AG

Infos

# 61

1456.85390

0.00000

AG

Infos

# 62

1460.64070

16.41910

BU

Infos

# 63

1464.31150

0.00000

AG

Infos

# 64

1480.72230

156.57780

BU

Infos

# 65

1529.07550

0.00000

AG

Infos

# 66

1538.64450

85.51990

BU

Infos

# 67

1550.51180

215.19780

BU

Infos

# 68

1577.65640

0.00000

AG

Infos

# 69

1597.76080

469.00080

BU

Infos

# 70

1609.85350

0.00000

AG

Infos

# 71

1621.54160

154.26360

BU

Infos

# 72

1643.93290

0.00000

AG

Infos

# 73

3204.24500

0.00000

AG

Infos

# 74

3204.39300

0.18440

BU

Infos

# 75

3206.47870

1.07750

BU

Infos

# 76

3207.21980

0.00000

AG

Infos

# 77

3214.13050

0.00000

AG

Infos

# 78

3214.38620

0.69840

BU

Infos

# 79

3227.37110

2.25980

BU

Infos

# 80

3227.54760

0.00000

AG

Infos

# 81

3232.97570

0.00000

AG

Infos

# 82

3233.15700

5.60280

BU

Infos

# 83

3247.91060

3.43960

BU

Infos

# 84

3247.91280

0.00000

AG

Infos