Loading...
Chrysene++ (C18H12++)
Electronic States :

Energy
(eV)

-692.64571

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.04125
b
0.00876
c
0.00723

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

-983.07360

3696.70520

BU

Infos

# 2

43.47900

0.43950

AU

Infos

# 3

69.35690

1.40580

AU

Infos

# 4

122.28850

0.00000

BG

Infos

# 5

167.05290

0.00000

BG

Infos

# 6

199.11860

8.34380

BU

Infos

# 7

218.65120

8.43800

AU

Infos

# 8

266.19160

2.19720

AU

Infos

# 9

292.87980

0.00000

AG

Infos

# 10

359.74690

0.00000

BG

Infos

# 11

379.02810

0.00000

AG

Infos

# 12

400.60500

9.98360

AU

Infos

# 13

430.08540

0.00000

BG

Infos

# 14

472.80340

0.00000

BG

Infos

# 15

474.20980

0.00000

AG

Infos

# 16

480.20640

0.79120

AU

Infos

# 17

485.66480

23.32930

BU

Infos

# 18

520.42420

9.90070

BU

Infos

# 19

521.28460

6.42070

AU

Infos

# 20

562.31040

0.00000

AG

Infos

# 21

623.58540

77.29440

BU

Infos

# 22

669.53940

0.00000

BG

Infos

# 23

672.90400

0.00000

AG

Infos

# 24

695.26190

146.73030

BU

Infos

# 25

742.62460

2.56090

AU

Infos

# 26

763.45880

0.00000

BG

Infos

# 27

768.30680

0.00000

AG

Infos

# 28

782.55710

112.94140

AU

Infos

# 29

800.18920

0.00000

BG

Infos

# 30

840.46120

36.21240

AU

Infos

# 31

850.89440

183.65870

BU

Infos

# 32

869.87360

0.00000

BG

Infos

# 33

874.59200

0.00000

AG

Infos

# 34

877.34450

28.77260

BU

Infos

# 35

896.21470

16.47310

AU

Infos

# 36

902.60150

0.00000

BG

Infos

# 37

982.46930

0.00000

BG

Infos

# 38

989.45370

0.59680

AU

Infos

# 39

998.35340

5.51380

AU

Infos

# 40

1009.74980

0.00000

BG

Infos

# 41

1019.28710

43.10830

BU

Infos

# 42

1021.42880

0.00000

AG

Infos

# 43

1021.71430

0.00000

BG

Infos

# 44

1023.42220

1.43270

AU

Infos

# 45

1049.81030

0.00000

AG

Infos

# 46

1099.25580

212.77880

BU

Infos

# 47

1115.25980

20.39960

BU

Infos

# 48

1156.18350

0.00000

AG

Infos

# 49

1192.38200

0.00000

AG

Infos

# 50

1208.54890

0.00000

AG

Infos

# 51

1223.04490

36.55830

BU

Infos

# 52

1254.27750

53.38960

BU

Infos

# 53

1262.76180

0.00000

AG

Infos

# 54

1275.49000

0.00000

AG

Infos

# 55

1278.00570

29.62220

BU

Infos

# 56

1315.91110

78.90940

BU

Infos

# 57

1350.97470

36.97690

BU

Infos

# 58

1375.19700

0.00000

AG

Infos

# 59

1393.46920

226.96050

BU

Infos

# 60

1405.48750

0.00000

AG

Infos

# 61

1429.64710

0.00000

AG

Infos

# 62

1448.61950

68.79840

BU

Infos

# 63

1460.60420

0.00000

AG

Infos

# 64

1466.86750

88.13870

BU

Infos

# 65

1474.67870

0.00000

AG

Infos

# 66

1488.73710

24.79550

BU

Infos

# 67

1520.12320

96.01940

BU

Infos

# 68

1539.63020

0.00000

AG

Infos

# 69

1546.30910

298.94630

BU

Infos

# 70

1564.95610

0.00000

AG

Infos

# 71

1601.25590

0.00000

AG

Infos

# 72

1652.97060

0.00000

AG

Infos

# 73

3215.27350

2.58730

BU

Infos

# 74

3215.33210

0.00000

AG

Infos

# 75

3217.50770

6.87170

BU

Infos

# 76

3217.94650

0.00000

AG

Infos

# 77

3224.29650

8.93700

BU

Infos

# 78

3224.41920

0.00000

AG

Infos

# 79

3232.35430

28.90280

BU

Infos

# 80

3232.46690

0.00000

AG

Infos

# 81

3243.19680

0.00000

AG

Infos

# 82

3243.30440

0.41790

BU

Infos

# 83

3260.82690

0.00000

AG

Infos

# 84

3260.89430

5.62410

BU

Infos