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Benzo[g,h,i]perylene (C22H12)
Electronic States :

Energy
(eV)

-845.83941

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01487
b
0.01104
c
0.00634

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

63.11250

0.00000

A2

Infos

# 2

97.85950

0.39900

B1

Infos

# 3

136.42820

5.06080

B1

Infos

# 4

186.18480

0.00000

A2

Infos

# 5

207.19900

2.84970

B1

Infos

# 6

283.05890

0.00000

A2

Infos

# 7

289.92640

0.49160

A1

Infos

# 8

300.15490

0.00000

A2

Infos

# 9

302.83280

0.02010

B1

Infos

# 10

366.44020

0.12980

B2

Infos

# 11

387.26480

0.09110

A1

Infos

# 12

412.34570

2.56800

B2

Infos

# 13

435.30740

0.06930

B1

Infos

# 14

457.99030

1.25080

A1

Infos

# 15

461.70100

0.00000

A2

Infos

# 16

484.33370

0.04850

A1

Infos

# 17

528.79960

3.44470

B1

Infos

# 18

531.85730

0.18780

B2

Infos

# 19

544.43350

0.00000

A2

Infos

# 20

547.69840

0.32430

A1

Infos

# 21

559.70570

10.71920

B1

Infos

# 22

570.86850

2.16900

B2

Infos

# 23

592.14420

0.00000

A2

Infos

# 24

627.36360

0.08280

B2

Infos

# 25

671.57990

12.77140

B1

Infos

# 26

676.68320

0.00000

A2

Infos

# 27

685.83800

0.37260

B2

Infos

# 28

721.14610

0.09850

A1

Infos

# 29

745.56120

0.00000

A2

Infos

# 30

774.07370

42.57630

B1

Infos

# 31

780.34610

4.39800

A1

Infos

# 32

783.29390

4.75930

B2

Infos

# 33

786.77280

0.00000

A2

Infos

# 34

787.46700

8.27590

B1

Infos

# 35

821.04910

1.64660

B2

Infos

# 36

842.25350

24.16040

B1

Infos

# 37

852.36110

0.00000

A2

Infos

# 38

873.09990

123.06650

B1

Infos

# 39

897.20900

0.00000

A2

Infos

# 40

918.72580

0.00000

A2

Infos

# 41

919.20630

10.54820

B1

Infos

# 42

943.81730

0.80860

A1

Infos

# 43

948.60460

1.27620

B2

Infos

# 44

968.59950

0.00000

A2

Infos

# 45

980.48650

0.00000

A2

Infos

# 46

981.08930

0.85530

B1

Infos

# 47

989.98370

0.84400

B1

Infos

# 48

991.22340

0.00000

A2

Infos

# 49

1009.19780

0.11950

A1

Infos

# 50

1066.18520

1.38810

B2

Infos

# 51

1108.16240

3.31550

A1

Infos

# 52

1109.49090

3.06750

B2

Infos

# 53

1153.34260

10.01650

A1

Infos

# 54

1166.70100

7.24450

B2

Infos

# 55

1171.24750

1.65650

A1

Infos

# 56

1178.15500

3.62010

B2

Infos

# 57

1211.99230

4.78420

A1

Infos

# 58

1228.18950

1.99810

B2

Infos

# 59

1237.82250

0.75950

A1

Infos

# 60

1241.81370

0.44770

A1

Infos

# 61

1253.68470

0.46270

B2

Infos

# 62

1259.14220

0.13740

B2

Infos

# 63

1287.02780

1.95820

A1

Infos

# 64

1329.44880

5.91390

A1

Infos

# 65

1359.10770

1.49080

A1

Infos

# 66

1365.45600

17.09950

B2

Infos

# 67

1393.90140

0.82120

B2

Infos

# 68

1423.23420

4.62780

A1

Infos

# 69

1431.25710

2.07440

A1

Infos

# 70

1442.70050

0.24060

A1

Infos

# 71

1445.53690

3.58980

B2

Infos

# 72

1446.87590

0.69470

B2

Infos

# 73

1471.86890

0.50640

A1

Infos

# 74

1477.49010

9.34000

B2

Infos

# 75

1519.44990

0.19580

A1

Infos

# 76

1537.07570

0.00530

B2

Infos

# 77

1551.61180

1.46450

A1

Infos

# 78

1560.10990

0.00350

B2

Infos

# 79

1625.74640

3.81310

B2

Infos

# 80

1630.57410

4.25610

A1

Infos

# 81

1643.29840

5.36180

B2

Infos

# 82

1647.32960

0.66380

A1

Infos

# 83

1665.84850

6.47650

A1

Infos

# 84

1676.08770

0.16220

B2

Infos

# 85

3180.24210

0.53090

B2

Infos

# 86

3181.47620

2.05310

A1

Infos

# 87

3182.83610

1.54740

B2

Infos

# 88

3185.04930

0.03470

B2

Infos

# 89

3185.80020

1.87640

A1

Infos

# 90

3198.87110

1.25380

A1

Infos

# 91

3199.64560

0.46330

B2

Infos

# 92

3201.50480

68.26050

B2

Infos

# 93

3201.74610

44.10330

A1

Infos

# 94

3204.01610

0.01300

A1

Infos

# 95

3214.63850

5.16930

B2

Infos

# 96

3230.43450

18.30550

A1

Infos