Loading...
Tetrahydro(4,5,9,10)pyrene (C16H14)
Electronic States :

Energy
(eV)

-618.22263

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM


Rotational Constants
(cm-1)

a
0.03077
b
0.01792
c
0.01152

Dipole Moments
(Debye)

mu_x
0.00000
mu_y
0.00000
mu_z
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

75.24420

0.03940

BU

Infos

# 2

107.92060

0.23920

AU

Infos

# 3

191.86100

0.00000

AG

Infos

# 4

197.56870

8.82600

BU

Infos

# 5

216.06720

0.00000

BG

Infos

# 6

251.56540

0.59710

AU

Infos

# 7

320.94520

0.00000

AG

Infos

# 8

365.11470

0.56150

AU

Infos

# 9

397.99040

0.00000

BG

Infos

# 10

400.17900

0.00000

AG

Infos

# 11

462.33450

0.66100

BU

Infos

# 12

489.49940

0.92140

BU

Infos

# 13

500.00820

0.00000

BG

Infos

# 14

504.25250

2.40440

AU

Infos

# 15

505.23500

0.00000

BG

Infos

# 16

571.21840

0.00000

AG

Infos

# 17

583.13570

0.26590

AU

Infos

# 18

589.23380

0.00000

AG

Infos

# 19

592.25400

8.07400

BU

Infos

# 20

666.08160

0.00000

BG

Infos

# 21

713.44090

10.68940

BU

Infos

# 22

745.97460

41.57230

BU

Infos

# 23

775.27870

0.00000

AG

Infos

# 24

790.44420

0.00000

AG

Infos

# 25

801.10580

49.77780

BU

Infos

# 26

806.44580

0.00000

AG

Infos

# 27

819.53820

0.00000

BG

Infos

# 28

879.48410

5.08770

BU

Infos

# 29

897.68460

2.01370

AU

Infos

# 30

909.60740

0.00000

BG

Infos

# 31

914.92910

1.00560

AU

Infos

# 32

975.13040

0.00000

AG

Infos

# 33

975.45050

1.24050

BU

Infos

# 34

1007.86550

0.00000

AG

Infos

# 35

1018.90530

2.00890

BU

Infos

# 36

1029.15880

3.49400

AU

Infos

# 37

1049.97120

0.00000

AG

Infos

# 38

1057.69060

0.00000

BG

Infos

# 39

1064.39100

1.75740

AU

Infos

# 40

1102.40950

0.00000

AG

Infos

# 41

1123.84490

5.97610

BU

Infos

# 42

1186.81120

0.00000

BG

Infos

# 43

1193.62810

0.53190

BU

Infos

# 44

1195.56130

3.78620

AU

Infos

# 45

1200.05590

0.00000

BG

Infos

# 46

1214.29720

0.43790

AU

Infos

# 47

1232.01240

0.00000

AG

Infos

# 48

1241.92990

2.12210

BU

Infos

# 49

1263.44460

0.00000

BG

Infos

# 50

1268.58790

0.00000

AG

Infos

# 51

1280.12330

13.92790

AU

Infos

# 52

1302.67090

0.00000

AG

Infos

# 53

1335.12470

8.53930

AU

Infos

# 54

1342.04490

0.00000

BG

Infos

# 55

1362.86040

0.00000

AG

Infos

# 56

1380.98780

2.36770

AU

Infos

# 57

1387.06340

0.00000

BG

Infos

# 58

1390.86190

0.09380

BU

Infos

# 59

1463.33310

9.64680

BU

Infos

# 60

1473.43060

0.00000

BG

Infos

# 61

1483.03960

0.00000

AG

Infos

# 62

1483.24180

12.14890

AU

Infos

# 63

1485.32580

7.97610

AU

Infos

# 64

1485.58710

24.18660

BU

Infos

# 65

1502.59390

0.00000

AG

Infos

# 66

1512.52350

0.00000

BG

Infos

# 67

1608.48580

4.18380

AU

Infos

# 68

1635.56660

0.00000

AG

Infos

# 69

1640.98650

0.00000

BG

Infos

# 70

1643.32950

1.92750

BU

Infos

# 71

2995.59740

35.12430

AU

Infos

# 72

2996.04720

0.00000

AG

Infos

# 73

3005.69910

0.00000

BG

Infos

# 74

3005.82600

67.98270

BU

Infos

# 75

3071.04040

92.96220

AU

Infos

# 76

3071.47440

0.00000

AG

Infos

# 77

3071.81380

0.00000

BG

Infos

# 78

3071.93490

39.84470

BU

Infos

# 79

3166.72050

4.45700

BU

Infos

# 80

3167.03410

0.00000

AG

Infos

# 81

3173.26890

44.59710

AU

Infos

# 82

3173.32670

0.00000

BG

Infos

# 83

3195.87170

54.86390

BU

Infos

# 84

3196.06160

0.00000

AG

Infos