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Chrysene++ (C18H12++)
Electronic States :

Energy
(eV)

-692.65911

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.04255
b
0.00856
c
0.00713

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

24.79880

0.02100

AU

Infos

# 2

73.52860

1.63580

AU

Infos

# 3

118.07410

0.00000

BG

Infos

# 4

167.11610

0.00000

BG

Infos

# 5

180.77430

0.20980

BU

Infos

# 6

210.61370

9.28800

AU

Infos

# 7

283.32910

0.00000

AG

Infos

# 8

286.35810

6.68030

AU

Infos

# 9

357.65030

0.00000

BG

Infos

# 10

369.16130

0.00000

AG

Infos

# 11

399.13230

6.59040

AU

Infos

# 12

424.60770

0.00000

BG

Infos

# 13

437.35360

1.85460

AU

Infos

# 14

468.22440

0.00000

AG

Infos

# 15

468.56530

0.00000

BG

Infos

# 16

472.22940

21.39470

BU

Infos

# 17

529.82350

6.86690

AU

Infos

# 18

535.35600

9.74760

BU

Infos

# 19

548.43910

0.00000

AG

Infos

# 20

560.42280

48.40710

BU

Infos

# 21

677.20050

0.00000

BG

Infos

# 22

678.99450

0.00000

AG

Infos

# 23

681.95450

7.84270

BU

Infos

# 24

736.47860

40.41990

AU

Infos

# 25

772.46200

0.00000

AG

Infos

# 26

784.08790

0.00000

BG

Infos

# 27

784.52120

66.53080

AU

Infos

# 28

800.60000

0.00000

BG

Infos

# 29

855.18060

49.46600

BU

Infos

# 30

874.26370

0.00000

AG

Infos

# 31

875.84390

42.10950

AU

Infos

# 32

885.61920

50.37020

BU

Infos

# 33

894.19160

0.00000

BG

Infos

# 34

916.60140

12.44590

AU

Infos

# 35

919.21500

0.00000

BG

Infos

# 36

991.81990

0.00000

BG

Infos

# 37

998.25170

1.72130

AU

Infos

# 38

1018.49610

2.12350

AU

Infos

# 39

1022.80350

0.00000

AG

Infos

# 40

1024.86610

0.00000

BG

Infos

# 41

1031.87970

0.00000

BG

Infos

# 42

1033.58750

0.25390

AU

Infos

# 43

1060.27460

74.71950

BU

Infos

# 44

1061.72730

0.00000

AG

Infos

# 45

1102.77070

58.25280

BU

Infos

# 46

1136.87500

0.00000

AG

Infos

# 47

1146.43760

159.79360

BU

Infos

# 48

1149.21740

0.00000

AG

Infos

# 49

1205.50740

39.28720

BU

Infos

# 50

1206.57830

0.00000

AG

Infos

# 51

1247.00260

232.19740

BU

Infos

# 52

1260.99410

0.00000

AG

Infos

# 53

1291.15130

46.01770

BU

Infos

# 54

1305.30510

0.00000

AG

Infos

# 55

1317.33730

15.92010

BU

Infos

# 56

1322.67610

112.48400

BU

Infos

# 57

1344.72640

0.00000

AG

Infos

# 58

1395.69800

0.00000

AG

Infos

# 59

1414.47080

336.29850

BU

Infos

# 60

1425.33000

0.00000

AG

Infos

# 61

1440.23500

0.00000

AG

Infos

# 62

1459.52910

0.00000

AG

Infos

# 63

1464.02410

50.19390

BU

Infos

# 64

1512.67520

56.40390

BU

Infos

# 65

1531.02920

474.12440

BU

Infos

# 66

1532.77570

0.00000

AG

Infos

# 67

1577.76880

0.00000

AG

Infos

# 68

1578.02780

260.30310

BU

Infos

# 69

1590.03650

385.67850

BU

Infos

# 70

1600.12580

0.00000

AG

Infos

# 71

1611.38920

473.31940

BU

Infos

# 72

1647.72290

0.00000

AG

Infos

# 73

3207.38540

0.00000

AG

Infos

# 74

3207.38940

5.02960

BU

Infos

# 75

3213.66210

6.17280

BU

Infos

# 76

3213.79480

0.00000

AG

Infos

# 77

3220.14920

0.00000

AG

Infos

# 78

3220.28290

9.38120

BU

Infos

# 79

3232.27170

0.00000

AG

Infos

# 80

3232.34580

0.18410

BU

Infos

# 81

3238.26620

0.00000

AG

Infos

# 82

3238.27480

28.01160

BU

Infos

# 83

3247.70120

0.00000

AG

Infos

# 84

3247.89710

4.95920

BU

Infos