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Chrysene- (C18H12-)
Electronic States :

Energy
(eV)

-693.33797

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.04180
b
0.00861
c
0.00714

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

36.04120

0.13780

AU

Infos

# 2

76.55500

0.35770

AU

Infos

# 3

122.46350

0.00000

BG

Infos

# 4

184.35590

4.48670

BU

Infos

# 5

185.15190

0.00000

BG

Infos

# 6

230.65600

4.23090

AU

Infos

# 7

289.42250

0.00000

AG

Infos

# 8

290.63090

0.04080

AU

Infos

# 9

356.36070

0.00000

BG

Infos

# 10

370.44230

0.00000

AG

Infos

# 11

425.30250

11.86610

AU

Infos

# 12

473.85550

12.08780

BU

Infos

# 13

476.92440

0.00000

AG

Infos

# 14

494.13050

0.00000

BG

Infos

# 15

527.09310

0.00000

BG

Infos

# 16

538.86160

17.48920

BU

Infos

# 17

544.47670

4.36820

AU

Infos

# 18

565.50260

59.98550

BU

Infos

# 19

566.11440

0.00000

AG

Infos

# 20

577.80020

1.69570

AU

Infos

# 21

669.19710

0.00000

BG

Infos

# 22

674.32800

94.20060

BU

Infos

# 23

677.21710

0.00000

AG

Infos

# 24

705.64720

3.52590

AU

Infos

# 25

707.93050

0.00000

BG

Infos

# 26

739.79930

212.27560

AU

Infos

# 27

747.29360

0.00000

BG

Infos

# 28

759.48830

0.00000

AG

Infos

# 29

771.02280

7.35770

AU

Infos

# 30

796.39080

0.00000

BG

Infos

# 31

845.47010

6.08390

BU

Infos

# 32

846.98010

18.33040

AU

Infos

# 33

860.71500

0.00000

BG

Infos

# 34

870.52410

0.00000

AG

Infos

# 35

879.02690

10.38750

AU

Infos

# 36

880.38660

0.00000

BG

Infos

# 37

886.14820

23.45480

BU

Infos

# 38

893.34910

9.18860

AU

Infos

# 39

903.19800

0.00000

BG

Infos

# 40

921.51930

0.00000

BG

Infos

# 41

923.31490

0.01910

AU

Infos

# 42

1017.54710

0.00000

AG

Infos

# 43

1056.17610

0.00000

AG

Infos

# 44

1057.42280

122.80190

BU

Infos

# 45

1093.85040

26.77150

BU

Infos

# 46

1100.88810

0.00000

AG

Infos

# 47

1129.27170

0.00000

AG

Infos

# 48

1134.47820

65.81860

BU

Infos

# 49

1162.99640

67.13610

BU

Infos

# 50

1171.48500

0.00000

AG

Infos

# 51

1221.03440

0.00000

AG

Infos

# 52

1232.45950

286.42080

BU

Infos

# 53

1252.54090

0.00000

AG

Infos

# 54

1255.76060

79.68800

BU

Infos

# 55

1279.09280

296.30520

BU

Infos

# 56

1301.15370

102.12450

BU

Infos

# 57

1306.42190

0.00000

AG

Infos

# 58

1343.87780

1105.56850

BU

Infos

# 59

1367.72950

0.00000

AG

Infos

# 60

1388.20830

0.00000

AG

Infos

# 61

1432.53530

0.00000

AG

Infos

# 62

1438.02280

21.18660

BU

Infos

# 63

1443.70060

0.00000

AG

Infos

# 64

1467.83750

346.74910

BU

Infos

# 65

1485.92410

0.00000

AG

Infos

# 66

1514.10500

16.91480

BU

Infos

# 67

1529.96440

113.72450

BU

Infos

# 68

1548.07990

0.00000

AG

Infos

# 69

1572.43950

560.85240

BU

Infos

# 70

1583.25630

0.00000

AG

Infos

# 71

1594.93940

55.51900

BU

Infos

# 72

1629.08680

0.00000

AG

Infos

# 73

3145.34700

0.00000

AG

Infos

# 74

3145.83970

20.67110

BU

Infos

# 75

3157.79420

23.83310

BU

Infos

# 76

3159.28510

0.00000

AG

Infos

# 77

3161.10250

0.00000

AG

Infos

# 78

3163.40490

82.39850

BU

Infos

# 79

3175.81980

152.22160

BU

Infos

# 80

3177.54090

0.00000

AG

Infos

# 81

3185.90950

0.00000

AG

Infos

# 82

3186.97930

40.00400

BU

Infos

# 83

3202.61710

102.21330

BU

Infos

# 84

3203.74970

0.00000

AG

Infos