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

Energy
(eV)

-845.59287

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01477
b
0.01113
c
0.00635

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

69.26250

0.00000

A2

Infos

# 2

93.69820

0.93270

B1

Infos

# 3

133.68050

7.66460

B1

Infos

# 4

185.69370

0.00000

A2

Infos

# 5

200.75400

3.13970

B1

Infos

# 6

280.99300

0.00000

A2

Infos

# 7

284.70830

0.00000

A2

Infos

# 8

287.99550

1.76230

A1

Infos

# 9

297.35810

0.40360

B1

Infos

# 10

363.17010

3.46980

B2

Infos

# 11

388.22600

0.62630

A1

Infos

# 12

409.37940

0.74010

B2

Infos

# 13

421.94400

0.17240

B1

Infos

# 14

446.32220

0.00000

A2

Infos

# 15

456.38780

1.69890

A1

Infos

# 16

480.01160

1.07150

A1

Infos

# 17

505.84850

0.45680

B1

Infos

# 18

515.84760

0.00000

A2

Infos

# 19

526.00380

1.63510

B2

Infos

# 20

543.44530

0.20240

A1

Infos

# 21

544.07480

9.68010

B1

Infos

# 22

564.45650

0.58510

B2

Infos

# 23

575.57480

0.00000

A2

Infos

# 24

620.24410

0.83750

B2

Infos

# 25

648.13610

0.00000

A2

Infos

# 26

656.95220

21.25440

B1

Infos

# 27

684.52440

0.23390

B2

Infos

# 28

716.44540

3.79070

A1

Infos

# 29

721.96960

0.00000

A2

Infos

# 30

760.10110

27.84300

B1

Infos

# 31

769.62680

6.04560

A1

Infos

# 32

777.70090

0.00000

A2

Infos

# 33

779.33250

0.89310

B2

Infos

# 34

794.46330

15.44920

B1

Infos

# 35

816.93380

0.00000

A2

Infos

# 36

822.15190

3.72360

B2

Infos

# 37

836.35940

19.02320

B1

Infos

# 38

870.33440

0.00000

A2

Infos

# 39

890.44900

109.06110

B1

Infos

# 40

935.76110

15.99970

A1

Infos

# 41

939.46390

0.00000

A2

Infos

# 42

947.07100

10.38930

B1

Infos

# 43

948.34050

0.11870

B2

Infos

# 44

987.86390

0.00000

A2

Infos

# 45

998.19040

0.30040

B1

Infos

# 46

1003.27070

0.00000

A2

Infos

# 47

1010.11000

0.00710

B1

Infos

# 48

1010.59930

0.00000

A2

Infos

# 49

1019.41110

0.56850

A1

Infos

# 50

1060.68110

1.71400

B2

Infos

# 51

1109.05860

0.02860

A1

Infos

# 52

1110.71480

1.45200

B2

Infos

# 53

1156.78160

26.31280

A1

Infos

# 54

1167.64750

13.77830

B2

Infos

# 55

1173.34640

0.18190

B2

Infos

# 56

1179.70710

9.14640

A1

Infos

# 57

1223.68880

21.95090

A1

Infos

# 58

1236.16510

0.00340

B2

Infos

# 59

1247.20080

35.72650

A1

Infos

# 60

1250.49860

26.53680

B2

Infos

# 61

1258.84710

0.77080

B2

Infos

# 62

1260.77600

7.58270

A1

Infos

# 63

1279.13050

0.14900

A1

Infos

# 64

1346.48720

63.03980

A1

Infos

# 65

1370.60950

52.84800

B2

Infos

# 66

1389.53800

38.74070

A1

Infos

# 67

1391.33940

86.50750

B2

Infos

# 68

1429.72270

9.89960

A1

Infos

# 69

1435.70500

15.20900

A1

Infos

# 70

1441.73900

140.39860

B2

Infos

# 71

1451.70070

1.95920

B2

Infos

# 72

1455.59440

15.82110

A1

Infos

# 73

1461.20550

6.03540

B2

Infos

# 74

1490.68520

0.00520

A1

Infos

# 75

1516.06270

4.75090

B2

Infos

# 76

1523.29800

0.00140

A1

Infos

# 77

1527.10630

0.40630

A1

Infos

# 78

1557.45730

20.18670

B2

Infos

# 79

1573.79800

49.85960

B2

Infos

# 80

1596.01510

19.83480

A1

Infos

# 81

1602.29830

13.38500

B2

Infos

# 82

1613.90250

345.82870

B2

Infos

# 83

1639.31090

2.59340

A1

Infos

# 84

1655.69350

0.02470

A1

Infos

# 85

3203.16650

0.00090

B2

Infos

# 86

3203.81350

0.00050

A1

Infos

# 87

3205.20200

0.00600

B2

Infos

# 88

3206.68180

0.05210

B2

Infos

# 89

3207.11540

0.01170

A1

Infos

# 90

3217.89980

0.11700

A1

Infos

# 91

3218.33840

1.75070

B2

Infos

# 92

3220.50230

3.17370

A1

Infos

# 93

3220.66990

2.40030

B2

Infos

# 94

3224.76580

0.23580

A1

Infos

# 95

3233.06800

0.68000

B2

Infos

# 96

3248.32840

1.95060

A1

Infos