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

Energy
(eV)

-845.19951

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01466
b
0.01118
c
0.00634

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

72.76390

0.00000

A2

Infos

# 2

89.14290

1.98400

B1

Infos

# 3

130.57890

10.62770

B1

Infos

# 4

179.89870

0.00000

A2

Infos

# 5

192.79310

3.64070

B1

Infos

# 6

266.95960

0.00000

A2

Infos

# 7

278.19680

0.00000

A2

Infos

# 8

285.11850

1.82010

A1

Infos

# 9

288.21440

1.62160

B1

Infos

# 10

362.82010

11.81030

B2

Infos

# 11

387.98880

0.99360

A1

Infos

# 12

405.79080

0.06620

B2

Infos

# 13

406.81680

0.69950

B1

Infos

# 14

420.30410

0.00000

A2

Infos

# 15

452.19660

2.08830

A1

Infos

# 16

458.70470

0.00000

A2

Infos

# 17

474.47350

3.94640

B1

Infos

# 18

475.67130

0.86660

A1

Infos

# 19

489.23390

0.00000

A2

Infos

# 20

520.88940

5.42970

B2

Infos

# 21

529.71420

4.38400

B1

Infos

# 22

539.29580

0.59780

A1

Infos

# 23

555.05180

0.65010

B2

Infos

# 24

613.15120

0.38770

B2

Infos

# 25

615.79900

0.00000

A2

Infos

# 26

639.30020

27.69670

B1

Infos

# 27

666.13420

0.00000

A2

Infos

# 28

681.58530

0.00980

B2

Infos

# 29

709.98780

10.46200

A1

Infos

# 30

733.66850

13.09420

B1

Infos

# 31

745.57110

0.00000

A2

Infos

# 32

758.03380

25.24390

A1

Infos

# 33

772.93810

0.29380

B2

Infos

# 34

806.27050

30.64720

B1

Infos

# 35

819.37270

30.11300

B2

Infos

# 36

822.20330

0.00000

A2

Infos

# 37

832.19930

10.08190

B1

Infos

# 38

886.16760

0.00000

A2

Infos

# 39

908.64650

101.30730

B1

Infos

# 40

928.13760

39.80470

A1

Infos

# 41

945.25300

0.82680

B2

Infos

# 42

971.79210

0.00000

A2

Infos

# 43

979.40300

8.15510

B1

Infos

# 44

1003.87760

0.00000

A2

Infos

# 45

1015.03540

0.00000

B1

Infos

# 46

1019.26700

0.00000

A2

Infos

# 47

1022.36660

0.95280

A1

Infos

# 48

1030.17440

0.00000

A2

Infos

# 49

1030.50240

0.13990

B1

Infos

# 50

1049.96340

3.34570

B2

Infos

# 51

1104.19660

0.07540

A1

Infos

# 52

1107.85620

0.39630

B2

Infos

# 53

1154.06100

107.62890

B2

Infos

# 54

1154.08020

24.73110

A1

Infos

# 55

1180.19760

0.87290

B2

Infos

# 56

1181.51370

26.20740

A1

Infos

# 57

1235.54770

30.65040

A1

Infos

# 58

1235.91160

2.32100

B2

Infos

# 59

1246.13740

29.82610

B2

Infos

# 60

1255.09190

76.28380

A1

Infos

# 61

1258.61070

13.55450

A1

Infos

# 62

1261.00920

14.21020

B2

Infos

# 63

1285.58160

2.49650

A1

Infos

# 64

1363.68940

98.20960

A1

Infos

# 65

1370.92550

140.54210

B2

Infos

# 66

1388.70920

181.25820

B2

Infos

# 67

1406.73540

42.87270

A1

Infos

# 68

1432.92650

0.02790

A1

Infos

# 69

1443.50100

234.32590

B2

Infos

# 70

1450.56930

1.65680

B2

Infos

# 71

1450.64550

29.89580

A1

Infos

# 72

1452.11330

211.82360

B2

Infos

# 73

1458.51740

76.05930

A1

Infos

# 74

1502.96340

2.88440

B2

Infos

# 75

1515.42360

74.17720

A1

Infos

# 76

1524.74470

1.34450

A1

Infos

# 77

1532.64250

10.19870

A1

Infos

# 78

1543.67680

186.52320

B2

Infos

# 79

1552.30860

28.55040

B2

Infos

# 80

1591.11850

80.55330

A1

Infos

# 81

1594.77340

7.03430

B2

Infos

# 82

1619.10320

549.94580

B2

Infos

# 83

1632.54540

18.63000

A1

Infos

# 84

1671.01420

5.01880

A1

Infos

# 85

3210.07550

0.36430

B2

Infos

# 86

3210.13440

0.00950

A1

Infos

# 87

3211.99160

9.35770

B2

Infos

# 88

3212.16650

0.37870

A1

Infos

# 89

3215.51640

0.81610

B2

Infos

# 90

3224.06710

2.64270

A1

Infos

# 91

3224.21000

13.71480

B2

Infos

# 92

3228.41520

7.69280

A1

Infos

# 93

3228.62380

4.54410

B2

Infos

# 94

3233.34310

7.04220

A1

Infos

# 95

3239.46540

3.45330

B2

Infos

# 96

3254.39450

4.06780

A1

Infos