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

Energy
(eV)

-923.26477

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01586
b
0.00671
c
0.00472

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

22.61060

0.01970

B3U

Infos

# 2

70.93870

0.00000

AU

Infos

# 3

92.76540

0.00000

B2G

Infos

# 4

110.35690

0.00000

B1G

Infos

# 5

125.25380

4.55730

B3U

Infos

# 6

183.70060

0.00000

AU

Infos

# 7

216.66160

0.36660

B1U

Infos

# 8

255.85210

0.00000

B1G

Infos

# 9

296.94000

0.00000

B3G

Infos

# 10

304.32600

0.23560

B3U

Infos

# 11

310.46840

0.00000

AG

Infos

# 12

329.12770

0.00000

B2G

Infos

# 13

367.33020

0.64520

B2U

Infos

# 14

390.66300

0.00000

B3G

Infos

# 15

433.41310

2.84110

B3U

Infos

# 16

440.49360

0.00000

B1G

Infos

# 17

452.26920

0.00000

AG

Infos

# 18

475.48160

0.00000

AU

Infos

# 19

478.72100

4.56070

B2U

Infos

# 20

493.21140

0.75590

B1U

Infos

# 21

530.22260

3.22870

B3U

Infos

# 22

557.62220

0.00000

B2G

Infos

# 23

576.89850

0.00000

B2G

Infos

# 24

615.89250

0.03520

B1U

Infos

# 25

618.85820

0.00000

B3G

Infos

# 26

625.77070

19.17510

B2U

Infos

# 27

628.19460

0.00000

B1G

Infos

# 28

631.80530

0.00000

B3G

Infos

# 29

648.97380

0.00000

AU

Infos

# 30

662.64290

0.00000

AG

Infos

# 31

724.43900

0.11510

B3U

Infos

# 32

751.75190

0.00000

B2G

Infos

# 33

756.42030

1.41710

B1U

Infos

# 34

768.37180

239.31960

B3U

Infos

# 35

774.10760

0.00000

B1G

Infos

# 36

783.75280

0.00000

AG

Infos

# 37

793.24270

0.00000

B2G

Infos

# 38

809.49820

1.56460

B2U

Infos

# 39

810.09830

0.00000

AU

Infos

# 40

839.74100

17.03860

B3U

Infos

# 41

861.83040

0.00000

B3G

Infos

# 42

864.71590

0.00000

B2G

Infos

# 43

897.80890

0.00000

AU

Infos

# 44

906.32000

0.00000

B1G

Infos

# 45

957.41790

1.09630

B3U

Infos

# 46

960.39660

0.00000

B1G

Infos

# 47

967.14910

0.00000

AU

Infos

# 48

979.97000

0.00000

B2G

Infos

# 49

983.49760

0.96790

B3U

Infos

# 50

990.65580

0.00000

AU

Infos

# 51

993.34840

0.00000

B2G

Infos

# 52

1009.69850

0.00060

B1U

Infos

# 53

1021.05530

0.00000

AG

Infos

# 54

1022.12180

2.63890

B1U

Infos

# 55

1071.55470

17.04080

B2U

Infos

# 56

1077.03120

0.00000

AG

Infos

# 57

1097.08780

0.00000

B3G

Infos

# 58

1123.17140

0.00000

B2G

Infos

# 59

1123.93890

0.22700

B2U

Infos

# 60

1130.34010

0.00000

AG

Infos

# 61

1133.96970

3.63430

B1U

Infos

# 62

1155.30330

8.62740

B1U

Infos

# 63

1174.92080

0.00000

B3G

Infos

# 64

1187.13780

1.50250

B2U

Infos

# 65

1199.83620

0.00000

AG

Infos

# 66

1223.75690

3.48070

B2U

Infos

# 67

1243.30970

0.00000

B3G

Infos

# 68

1271.30870

0.86000

B2U

Infos

# 69

1285.05430

14.49910

B1U

Infos

# 70

1290.65580

0.00000

AG

Infos

# 71

1295.62480

0.00000

B3G

Infos

# 72

1321.48000

0.00000

B3G

Infos

# 73

1333.82440

0.00000

AG

Infos

# 74

1361.14400

0.64810

B2U

Infos

# 75

1371.00680

1.24520

B1U

Infos

# 76

1386.47270

0.65290

B2U

Infos

# 77

1389.72370

0.00000

AG

Infos

# 78

1395.05200

0.00000

B3G

Infos

# 79

1418.26560

24.27630

B1U

Infos

# 80

1451.51970

0.00000

AG

Infos

# 81

1470.19630

55.20710

B2U

Infos

# 82

1479.39740

0.00000

B3G

Infos

# 83

1516.83830

7.67430

B2U

Infos

# 84

1517.08200

0.13340

B1U

Infos

# 85

1525.95120

0.00000

AG

Infos

# 86

1526.20440

0.00000

B3G

Infos

# 87

1581.92620

7.72950

B2U

Infos

# 88

1616.57210

0.00000

AG

Infos

# 89

1631.81940

2.98550

B2U

Infos

# 90

1635.02570

0.00000

B3G

Infos

# 91

1645.89880

14.97860

B1U

Infos

# 92

1651.39600

0.00000

AG

Infos

# 93

1659.05020

0.00000

B3G

Infos

# 94

1662.59330

0.07180

B1U

Infos

# 95

3188.44380

0.58020

B1U

Infos

# 96

3188.64020

0.00000

B3G

Infos

# 97

3194.60450

26.11980

B1U

Infos

# 98

3194.64000

0.00000

AG

Infos

# 99

3204.80510

40.60440

B2U

Infos

# 100

3205.41440

0.00000

AG

Infos

# 101

3219.34550

0.00000

B3G

Infos

# 102

3221.71670

1.25030

B1U

Infos

# 103

3222.45770

2.30380

B2U

Infos

# 104

3224.84480

0.00000

AG

Infos

# 105

3241.83490

0.00000

B3G

Infos

# 106

3243.53240

47.64720

B1U

Infos

# 107

3243.71530

27.43250

B2U

Infos

# 108

3245.36080

0.00000

AG

Infos