Loading...
Chrysene (C18H12)
Electronic States :

Energy
(eV)

-693.33337

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.04173
b
0.00876
c
0.00724

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

53.19550

0.25240

AU

Infos

# 2

81.54680

0.28930

AU

Infos

# 3

141.76270

0.00000

BG

Infos

# 4

180.52540

0.00000

BG

Infos

# 5

186.80830

0.48560

BU

Infos

# 6

242.70890

6.20820

AU

Infos

# 7

294.14730

0.00000

AG

Infos

# 8

297.97710

0.22990

AU

Infos

# 9

381.76890

0.00000

AG

Infos

# 10

394.74840

0.00000

BG

Infos

# 11

441.50220

11.93800

AU

Infos

# 12

482.92940

10.06610

BU

Infos

# 13

484.84610

0.00000

BG

Infos

# 14

484.99550

0.00000

AG

Infos

# 15

526.53460

0.00000

BG

Infos

# 16

540.43030

2.04730

BU

Infos

# 17

567.38890

3.03600

AU

Infos

# 18

573.39290

2.02230

BU

Infos

# 19

576.24900

0.00000

AG

Infos

# 20

598.24710

6.67740

AU

Infos

# 21

688.99290

0.00000

AG

Infos

# 22

692.27470

11.89610

BU

Infos

# 23

694.12130

0.00000

BG

Infos

# 24

754.42610

0.00000

BG

Infos

# 25

754.99510

5.40410

AU

Infos

# 26

778.73850

124.36580

AU

Infos

# 27

780.53850

0.00000

AG

Infos

# 28

803.88580

0.00000

BG

Infos

# 29

835.95070

54.42710

AU

Infos

# 30

860.00630

0.00000

BG

Infos

# 31

860.80410

1.68490

BU

Infos

# 32

885.74870

18.39060

AU

Infos

# 33

889.80510

0.00000

AG

Infos

# 34

892.57460

4.70340

BU

Infos

# 35

899.35640

0.00000

BG

Infos

# 36

956.90820

0.00000

BG

Infos

# 37

963.43330

4.63710

AU

Infos

# 38

976.51010

1.28310

AU

Infos

# 39

985.25560

0.00000

BG

Infos

# 40

991.90770

0.00000

BG

Infos

# 41

994.40540

0.48090

AU

Infos

# 42

1038.17830

0.00000

AG

Infos

# 43

1056.13770

14.92610

BU

Infos

# 44

1060.15130

0.00000

AG

Infos

# 45

1104.53600

3.37680

BU

Infos

# 46

1157.75530

0.00000

AG

Infos

# 47

1168.84800

1.39560

BU

Infos

# 48

1179.05610

2.35150

BU

Infos

# 49

1182.37130

0.00000

AG

Infos

# 50

1205.44160

0.00000

AG

Infos

# 51

1224.17430

5.94280

BU

Infos

# 52

1254.33270

0.00000

AG

Infos

# 53

1257.12880

5.91680

BU

Infos

# 54

1277.40110

0.00000

AG

Infos

# 55

1290.55930

15.63100

BU

Infos

# 56

1324.34980

2.59510

BU

Infos

# 57

1369.00240

0.00000

AG

Infos

# 58

1402.94450

0.00000

AG

Infos

# 59

1409.09000

0.82880

BU

Infos

# 60

1417.64420

0.00000

AG

Infos

# 61

1453.51760

7.55310

BU

Infos

# 62

1465.22970

0.00000

AG

Infos

# 63

1468.32560

8.14350

BU

Infos

# 64

1483.07410

0.00000

AG

Infos

# 65

1524.36510

8.93580

BU

Infos

# 66

1561.81140

6.61140

BU

Infos

# 67

1565.47600

0.00000

AG

Infos

# 68

1619.82980

0.00000

AG

Infos

# 69

1646.83240

4.80270

BU

Infos

# 70

1655.86090

0.00000

AG

Infos

# 71

1668.51850

1.70340

BU

Infos

# 72

1671.84100

0.00000

AG

Infos

# 73

3181.25090

0.00000

AG

Infos

# 74

3181.45290

1.16130

BU

Infos

# 75

3186.63690

5.56840

BU

Infos

# 76

3187.74210

0.00000

AG

Infos

# 77

3192.25560

0.00000

AG

Infos

# 78

3192.94190

29.56790

BU

Infos

# 79

3207.64510

46.99470

BU

Infos

# 80

3208.12750

0.00000

AG

Infos

# 81

3218.17750

0.00000

AG

Infos

# 82

3218.55100

8.67070

BU

Infos

# 83

3235.44410

38.49580

BU

Infos

# 84

3235.94950

0.00000

AG

Infos