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

Energy
(eV)

-845.86105

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01471
b
0.01104
c
0.00631

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

68.20780

0.00000

A2

Infos

# 2

94.69660

0.03860

B1

Infos

# 3

138.23260

3.57340

B1

Infos

# 4

181.90920

0.00000

A2

Infos

# 5

197.92990

2.26930

B1

Infos

# 6

273.13470

0.00000

A2

Infos

# 7

289.44830

2.93390

A1

Infos

# 8

294.99470

0.01740

B1

Infos

# 9

298.92880

0.00000

A2

Infos

# 10

361.85410

4.73480

B2

Infos

# 11

384.38760

0.85430

A1

Infos

# 12

406.96780

24.66330

B2

Infos

# 13

413.08550

0.32240

B1

Infos

# 14

456.15530

0.67190

A1

Infos

# 15

475.59430

0.00000

A2

Infos

# 16

481.78720

1.92580

A1

Infos

# 17

522.15890

0.00000

A2

Infos

# 18

528.67570

0.34550

B2

Infos

# 19

530.21860

11.95240

B1

Infos

# 20

543.86540

1.36120

A1

Infos

# 21

556.33090

6.04140

B1

Infos

# 22

558.90190

1.28150

B2

Infos

# 23

592.71980

0.00000

A2

Infos

# 24

622.09680

0.07710

B2

Infos

# 25

650.97940

14.11760

B1

Infos

# 26

665.36250

0.00000

A2

Infos

# 27

685.66000

2.40900

B2

Infos

# 28

695.50500

0.00000

A2

Infos

# 29

713.08750

3.90390

A1

Infos

# 30

719.47690

65.83570

B1

Infos

# 31

743.48010

0.00000

A2

Infos

# 32

759.19370

33.64420

B1

Infos

# 33

770.23910

0.69160

A1

Infos

# 34

776.75520

5.36930

B2

Infos

# 35

792.53990

16.01340

B1

Infos

# 36

793.93550

0.00000

A2

Infos

# 37

811.13030

17.19500

B2

Infos

# 38

825.51760

0.00000

A2

Infos

# 39

826.02120

23.26550

B1

Infos

# 40

841.44850

116.31740

B1

Infos

# 41

902.93030

0.00000

A2

Infos

# 42

909.60960

1.89510

B1

Infos

# 43

926.92680

28.15450

A1

Infos

# 44

928.57220

0.00000

A2

Infos

# 45

936.25460

0.09100

B1

Infos

# 46

939.06230

8.01600

B2

Infos

# 47

947.09730

0.00000

A2

Infos

# 48

954.96000

0.00000

A2

Infos

# 49

1001.80860

2.24520

A1

Infos

# 50

1049.01710

0.36550

B2

Infos

# 51

1094.69400

24.83090

A1

Infos

# 52

1095.70650

8.22280

B2

Infos

# 53

1130.90110

0.13330

A1

Infos

# 54

1147.28160

84.17600

B2

Infos

# 55

1151.29380

5.31230

B2

Infos

# 56

1159.30350

0.01770

A1

Infos

# 57

1197.01050

2.37500

A1

Infos

# 58

1218.21850

7.11910

B2

Infos

# 59

1227.21720

24.27080

A1

Infos

# 60

1234.75950

36.84620

B2

Infos

# 61

1242.35520

1.80130

B2

Infos

# 62

1253.41920

1.21290

A1

Infos

# 63

1255.61550

32.81300

A1

Infos

# 64

1332.96980

50.18090

A1

Infos

# 65

1348.47420

3.88460

B2

Infos

# 66

1364.43280

155.27440

B2

Infos

# 67

1365.56880

122.27120

A1

Infos

# 68

1396.32290

24.38830

A1

Infos

# 69

1409.79370

82.64920

B2

Infos

# 70

1411.47180

12.83090

A1

Infos

# 71

1419.58190

3.61710

A1

Infos

# 72

1434.21710

0.37180

B2

Infos

# 73

1447.68310

19.60650

B2

Infos

# 74

1469.99420

4.50950

A1

Infos

# 75

1492.06440

8.61630

A1

Infos

# 76

1502.89140

0.11870

B2

Infos

# 77

1520.07410

2.54310

A1

Infos

# 78

1551.02790

14.42250

B2

Infos

# 79

1556.20220

86.01880

B2

Infos

# 80

1575.02120

161.79380

A1

Infos

# 81

1587.32300

54.42060

B2

Infos

# 82

1618.17510

177.60820

B2

Infos

# 83

1630.69260

22.21490

A1

Infos

# 84

1641.53840

0.67330

A1

Infos

# 85

3146.22650

10.83060

B2

Infos

# 86

3147.24420

9.79020

B2

Infos

# 87

3147.84550

78.26690

A1

Infos

# 88

3150.47910

2.08240

A1

Infos

# 89

3151.21450

0.50050

B2

Infos

# 90

3169.54690

13.63510

A1

Infos

# 91

3171.61560

3.35380

B2

Infos

# 92

3173.00150

101.90000

A1

Infos

# 93

3176.19040

173.93520

B2

Infos

# 94

3177.61650

2.97090

A1

Infos

# 95

3204.13900

1.24970

B2

Infos

# 96

3225.28690

32.60520

A1

Infos