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Dihydro(4,5)pyrene (C16H12)
Electronic States :

Energy
(eV)

-616.19944

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G


Rotational Constants
(cm-1)

a
0.03225
b
0.01827
c
0.01179

Dipole Moments
(Debye)

mu_x
0.00000
mu_y
0.00000
mu_z
0.50850

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

89.67500

0.13600

B

Infos

# 2

138.35920

0.05590

A

Infos

# 3

205.47400

7.00150

B

Infos

# 4

219.51240

0.09690

A

Infos

# 5

242.95280

0.08430

B

Infos

# 6

318.81670

0.48020

A

Infos

# 7

371.95430

0.84030

A

Infos

# 8

408.15560

0.02120

A

Infos

# 9

438.54750

1.28060

B

Infos

# 10

458.69430

0.55510

A

Infos

# 11

496.36280

0.77680

B

Infos

# 12

508.59400

0.51670

B

Infos

# 13

522.39290

1.59830

B

Infos

# 14

535.46880

0.73500

B

Infos

# 15

569.41250

1.06790

A

Infos

# 16

592.77520

0.02410

A

Infos

# 17

600.10870

0.00020

A

Infos

# 18

647.58860

0.23580

A

Infos

# 19

647.63840

1.39290

B

Infos

# 20

729.55350

2.92760

B

Infos

# 21

756.58500

26.79870

B

Infos

# 22

789.54040

14.24680

B

Infos

# 23

803.51080

2.26640

B

Infos

# 24

806.83810

0.28230

A

Infos

# 25

828.68120

0.99740

A

Infos

# 26

849.40910

0.00580

A

Infos

# 27

871.51220

71.33000

B

Infos

# 28

895.88400

7.79500

B

Infos

# 29

933.23290

0.18380

A

Infos

# 30

944.80020

1.40720

B

Infos

# 31

958.52800

0.29900

A

Infos

# 32

1007.16790

0.10050

A

Infos

# 33

1015.38560

1.86490

B

Infos

# 34

1022.19170

0.00770

A

Infos

# 35

1031.38840

0.01400

A

Infos

# 36

1043.63430

0.44210

B

Infos

# 37

1082.84620

0.88640

A

Infos

# 38

1114.99410

0.17090

B

Infos

# 39

1116.93310

0.31540

A

Infos

# 40

1142.30180

4.52790

B

Infos

# 41

1221.06080

0.19840

A

Infos

# 42

1225.90480

1.25650

B

Infos

# 43

1232.53930

0.00660

A

Infos

# 44

1242.13180

0.36060

B

Infos

# 45

1243.90260

3.71330

A

Infos

# 46

1276.02920

7.72830

A

Infos

# 47

1284.50790

1.10000

A

Infos

# 48

1296.02330

0.54000

B

Infos

# 49

1312.49460

0.64850

B

Infos

# 50

1363.88580

4.82200

A

Infos

# 51

1373.56190

7.93140

A

Infos

# 52

1393.19200

0.31060

B

Infos

# 53

1410.28200

0.49010

A

Infos

# 54

1421.78520

0.11530

B

Infos

# 55

1458.04830

0.00420

A

Infos

# 56

1486.47100

4.44260

B

Infos

# 57

1499.51350

7.15410

B

Infos

# 58

1511.15790

8.94260

A

Infos

# 59

1531.74190

6.29130

B

Infos

# 60

1532.56740

2.20860

A

Infos

# 61

1559.14300

0.67090

B

Infos

# 62

1577.42930

0.31510

A

Infos

# 63

1638.48370

1.38260

B

Infos

# 64

1655.08470

2.91250

A

Infos

# 65

1667.52500

5.41410

B

Infos

# 66

1676.92570

0.21610

A

Infos

# 67

2997.13170

14.75280

A

Infos

# 68

3008.36210

40.53560

B

Infos

# 69

3076.44880

24.18230

B

Infos

# 70

3076.82310

48.52420

A

Infos

# 71

3171.81940

1.12630

B

Infos

# 72

3174.22480

3.27780

A

Infos

# 73

3174.33210

1.56890

B

Infos

# 74

3182.44010

40.15470

A

Infos

# 75

3182.87710

0.23320

B

Infos

# 76

3195.47720

44.93310

A

Infos

# 77

3205.91310

94.77650

B

Infos

# 78

3206.46770

1.43080

A

Infos