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

Energy
(eV)

-845.18310

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01487
b
0.01100
c
0.00632

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

65.20320

0.00000

A2

Infos

# 2

93.74080

0.67910

B1

Infos

# 3

132.30450

12.20230

B1

Infos

# 4

171.47610

0.00000

A2

Infos

# 5

193.50370

4.81100

B1

Infos

# 6

267.00290

0.00000

A2

Infos

# 7

280.46810

0.41380

B1

Infos

# 8

283.06140

0.03450

A1

Infos

# 9

284.97640

0.00000

A2

Infos

# 10

362.83660

1.23560

B2

Infos

# 11

385.63820

1.28050

A1

Infos

# 12

405.31200

0.03520

B1

Infos

# 13

408.14830

2.01240

B2

Infos

# 14

417.27590

0.00000

A2

Infos

# 15

450.81010

0.07690

A1

Infos

# 16

475.27010

0.53900

A1

Infos

# 17

475.65480

0.34390

B1

Infos

# 18

479.99890

0.00000

A2

Infos

# 19

492.34730

0.00000

A2

Infos

# 20

525.86950

0.62590

B2

Infos

# 21

534.36560

5.69050

B1

Infos

# 22

537.33530

0.04780

A1

Infos

# 23

555.92530

0.21490

B2

Infos

# 24

605.65660

0.00000

A2

Infos

# 25

611.87070

2.28290

B2

Infos

# 26

642.29940

25.16050

B1

Infos

# 27

683.04680

0.01760

B2

Infos

# 28

684.33160

0.00000

A2

Infos

# 29

712.39230

4.79220

A1

Infos

# 30

723.48290

0.00000

A2

Infos

# 31

744.02890

15.61140

B1

Infos

# 32

761.62530

2.74830

A1

Infos

# 33

769.50700

28.91610

B2

Infos

# 34

798.04780

48.17700

B2

Infos

# 35

802.59910

18.17730

B1

Infos

# 36

809.38650

0.00000

A2

Infos

# 37

839.59760

20.80350

B1

Infos

# 38

868.86600

0.00000

A2

Infos

# 39

894.57270

101.93520

B1

Infos

# 40

936.52370

33.94180

A1

Infos

# 41

944.13280

3.24570

B2

Infos

# 42

950.51490

0.00000

A2

Infos

# 43

958.82180

6.62730

B1

Infos

# 44

983.93490

0.00000

A2

Infos

# 45

1004.22630

0.42330

B1

Infos

# 46

1008.43810

0.00000

A2

Infos

# 47

1009.47210

0.03980

A1

Infos

# 48

1021.65150

0.00000

A2

Infos

# 49

1024.04140

0.02140

B1

Infos

# 50

1055.11050

0.93610

B2

Infos

# 51

1108.59850

0.42310

A1

Infos

# 52

1113.09930

1.02510

B2

Infos

# 53

1145.92190

0.05000

A1

Infos

# 54

1150.29270

0.64770

A1

Infos

# 55

1163.27410

1.53920

B2

Infos

# 56

1184.26290

0.73090

B2

Infos

# 57

1222.04080

9.40000

A1

Infos

# 58

1233.10440

42.54280

A1

Infos

# 59

1235.07240

26.80170

B2

Infos

# 60

1249.83000

26.34870

B2

Infos

# 61

1256.87630

0.02260

A1

Infos

# 62

1262.89830

0.21580

B2

Infos

# 63

1291.08420

0.05270

A1

Infos

# 64

1346.32840

118.72010

A1

Infos

# 65

1365.80100

22.13510

B2

Infos

# 66

1386.80040

7.83070

A1

Infos

# 67

1389.77730

231.03170

B2

Infos

# 68

1420.10990

40.19150

A1

Infos

# 69

1439.79610

0.53570

A1

Infos

# 70

1445.99430

4.46920

A1

Infos

# 71

1448.46940

15.77950

B2

Infos

# 72

1450.95190

3.72760

B2

Infos

# 73

1465.24190

48.44280

B2

Infos

# 74

1487.96060

5.03460

A1

Infos

# 75

1500.62770

0.05650

A1

Infos

# 76

1513.02160

2.09360

B2

Infos

# 77

1513.59650

6.27390

A1

Infos

# 78

1528.33740

0.47440

B2

Infos

# 79

1542.15790

166.40990

B2

Infos

# 80

1562.85280

226.64980

A1

Infos

# 81

1564.20770

5.42620

B2

Infos

# 82

1573.04390

7.97070

A1

Infos

# 83

1627.84660

22.61580

A1

Infos

# 84

1652.38530

24.21510

B2

Infos

# 85

3212.28810

1.22470

B2

Infos

# 86

3213.99150

2.21560

A1

Infos

# 87

3214.29100

0.00300

B2

Infos

# 88

3216.29910

2.95050

B2

Infos

# 89

3216.77530

0.01640

A1

Infos

# 90

3222.35490

6.19690

A1

Infos

# 91

3225.27160

7.34520

B2

Infos

# 92

3225.63310

6.26290

A1

Infos

# 93

3226.44370

7.64760

B2

Infos

# 94

3231.29450

5.63570

A1

Infos

# 95

3236.06380

5.37650

B2

Infos

# 96

3248.92380

3.14590

A1

Infos