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Dibenzo[e,l]pyrene++ (C24H14++)
Electronic States :

Energy
(eV)

-922.61031

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01565
b
0.00678
c
0.00473

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

30.26910

0.00280

B3U

Infos

# 2

60.69080

0.00000

AU

Infos

# 3

76.02580

0.00000

B2G

Infos

# 4

113.20150

0.00000

B1G

Infos

# 5

119.97800

10.82710

B3U

Infos

# 6

164.76700

0.00000

AU

Infos

# 7

210.06610

8.61390

B1U

Infos

# 8

229.19720

0.00000

B1G

Infos

# 9

245.22750

0.00000

B3G

Infos

# 10

273.00270

0.09300

B3U

Infos

# 11

291.50930

0.00000

B2G

Infos

# 12

316.86090

0.00000

AG

Infos

# 13

331.95990

0.00000

B3G

Infos

# 14

359.15670

0.00300

B2U

Infos

# 15

394.21210

1.60920

B3U

Infos

# 16

424.04320

0.00000

B1G

Infos

# 17

431.58030

0.00000

AU

Infos

# 18

448.94060

0.00000

AG

Infos

# 19

469.88650

0.00000

B2G

Infos

# 20

470.13100

11.61290

B2U

Infos

# 21

484.29510

7.29930

B1U

Infos

# 22

487.57100

14.34070

B3U

Infos

# 23

495.35020

0.00000

B2G

Infos

# 24

590.08800

0.00000

B3G

Infos

# 25

594.83060

0.00000

AU

Infos

# 26

599.62840

2.37150

B1U

Infos

# 27

602.37300

0.00000

B1G

Infos

# 28

612.18190

36.58760

B2U

Infos

# 29

615.05110

0.00000

B3G

Infos

# 30

647.66820

0.00000

AG

Infos

# 31

675.58750

9.29510

B3U

Infos

# 32

727.94800

126.75470

B1U

Infos

# 33

748.20070

0.00000

B2G

Infos

# 34

770.46640

0.00000

B2G

Infos

# 35

774.72380

193.34050

B3U

Infos

# 36

778.43210

184.04560

B2U

Infos

# 37

779.96830

0.00000

AG

Infos

# 38

782.21030

0.00000

B1G

Infos

# 39

813.57820

0.00000

AU

Infos

# 40

833.92380

0.00000

B3G

Infos

# 41

842.38960

15.68220

B3U

Infos

# 42

856.52860

0.00000

B2G

Infos

# 43

902.10840

0.00000

AU

Infos

# 44

925.40890

0.00000

B2G

Infos

# 45

962.53850

0.00000

B1G

Infos

# 46

978.90420

0.00000

AU

Infos

# 47

986.53430

1.89840

B3U

Infos

# 48

991.98660

0.00000

B1G

Infos

# 49

991.98780

0.00000

AG

Infos

# 50

995.77760

144.56220

B1U

Infos

# 51

1002.75080

10.09000

B1U

Infos

# 52

1006.39530

0.00000

B3G

Infos

# 53

1018.62540

0.00000

B2G

Infos

# 54

1023.91000

1.30230

B3U

Infos

# 55

1025.72170

0.00000

AU

Infos

# 56

1028.18640

0.00000

B2G

Infos

# 57

1045.25800

75.23680

B2U

Infos

# 58

1050.91320

0.00000

AG

Infos

# 59

1088.06680

71.87180

B2U

Infos

# 60

1133.77940

0.00000

AG

Infos

# 61

1134.59960

0.00000

B3G

Infos

# 62

1142.79880

0.37640

B1U

Infos

# 63

1170.54200

5.98660

B1U

Infos

# 64

1189.17180

0.00000

B3G

Infos

# 65

1206.06210

36.53320

B2U

Infos

# 66

1217.32740

0.00000

AG

Infos

# 67

1240.62150

19.50120

B2U

Infos

# 68

1269.41980

277.45960

B1U

Infos

# 69

1283.46620

0.00000

AG

Infos

# 70

1289.55250

0.00000

B3G

Infos

# 71

1302.41680

0.00000

B3G

Infos

# 72

1313.49380

1.36790

B2U

Infos

# 73

1371.98530

0.00000

AG

Infos

# 74

1380.16730

574.37210

B2U

Infos

# 75

1381.75150

0.00000

B3G

Infos

# 76

1384.35340

298.61630

B1U

Infos

# 77

1405.76940

0.00000

AG

Infos

# 78

1419.04790

50.08510

B1U

Infos

# 79

1423.87400

176.70590

B2U

Infos

# 80

1468.50790

0.00000

B3G

Infos

# 81

1471.23920

416.12610

B2U

Infos

# 82

1476.93250

0.00000

AG

Infos

# 83

1493.26220

0.20360

B2U

Infos

# 84

1498.16830

0.00000

B3G

Infos

# 85

1512.38400

0.00000

AG

Infos

# 86

1518.85190

0.00000

B3G

Infos

# 87

1545.77750

11.32660

B1U

Infos

# 88

1552.19720

192.79730

B2U

Infos

# 89

1575.46540

0.00000

AG

Infos

# 90

1587.10130

162.84860

B1U

Infos

# 91

1592.44240

245.50110

B2U

Infos

# 92

1624.13020

31.58460

B1U

Infos

# 93

1629.53260

0.00000

B3G

Infos

# 94

1630.18950

0.00000

AG

Infos

# 95

3220.50750

0.01160

B1U

Infos

# 96

3220.54680

0.00000

B3G

Infos

# 97

3229.64230

0.00000

AG

Infos

# 98

3230.29190

15.34220

B2U

Infos

# 99

3231.05380

6.03630

B1U

Infos

# 100

3232.25540

0.00000

AG

Infos

# 101

3243.80290

0.00000

B3G

Infos

# 102

3245.55450

0.39550

B2U

Infos

# 103

3245.84490

3.45990

B1U

Infos

# 104

3247.47400

0.00000

AG

Infos

# 105

3265.35360

0.00000

B3G

Infos

# 106

3266.56930

3.88670

B1U

Infos

# 107

3266.86770

0.00330

B2U

Infos

# 108

3267.66420

0.00000

AG

Infos