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Dibenzo[b,def]chrysene (C24H14)
Electronic States :

Energy
(eV)

-923.25607

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.02500
b
0.00471
c
0.00396

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

40.07860

0.29520

AU

Infos

# 2

76.81840

0.01400

AU

Infos

# 3

103.41510

0.00000

BG

Infos

# 4

122.80670

0.00000

BG

Infos

# 5

164.52430

1.07470

BU

Infos

# 6

173.55890

4.79930

AU

Infos

# 7

233.74220

1.51420

AU

Infos

# 8

247.59120

0.61630

AU

Infos

# 9

261.81120

0.00000

AG

Infos

# 10

294.94110

0.00000

BG

Infos

# 11

300.33810

0.00000

AG

Infos

# 12

343.50900

0.00000

BG

Infos

# 13

392.18110

0.62230

AU

Infos

# 14

408.78390

0.59770

BU

Infos

# 15

422.38370

0.00000

AG

Infos

# 16

458.99270

0.00000

BG

Infos

# 17

480.50200

4.34460

BU

Infos

# 18

486.31300

12.96340

AU

Infos

# 19

516.41550

0.00000

AG

Infos

# 20

520.81980

7.12820

BU

Infos

# 21

524.29710

0.00000

BG

Infos

# 22

533.47690

1.96890

AU

Infos

# 23

555.01490

0.00000

AG

Infos

# 24

563.33780

0.00000

BG

Infos

# 25

572.69540

0.00000

BG

Infos

# 26

572.91340

0.50900

BU

Infos

# 27

642.19420

0.00000

AG

Infos

# 28

644.68790

15.51870

BU

Infos

# 29

656.01460

0.00000

AG

Infos

# 30

680.68160

0.76190

AU

Infos

# 31

713.36350

14.03440

AU

Infos

# 32

751.31970

0.00000

AG

Infos

# 33

757.58260

119.47810

AU

Infos

# 34

759.91610

0.00000

BG

Infos

# 35

768.14750

0.00000

BG

Infos

# 36

768.53050

3.15450

BU

Infos

# 37

786.97350

31.39470

AU

Infos

# 38

818.71190

11.48190

BU

Infos

# 39

827.39030

0.00000

BG

Infos

# 40

850.29600

0.42950

AU

Infos

# 41

859.53520

0.00000

BG

Infos

# 42

869.21250

0.00000

AG

Infos

# 43

869.48230

26.21690

AU

Infos

# 44

885.31790

0.00000

BG

Infos

# 45

889.48850

2.60190

BU

Infos

# 46

941.86700

46.77880

AU

Infos

# 47

943.58740

0.00000

BG

Infos

# 48

963.83580

0.00000

BG

Infos

# 49

967.90540

17.68280

AU

Infos

# 50

972.61850

0.00000

AG

Infos

# 51

981.91990

1.37440

AU

Infos

# 52

986.67820

0.00000

BG

Infos

# 53

991.65250

0.00000

BG

Infos

# 54

992.61420

1.76700

AU

Infos

# 55

1014.00480

0.10830

BU

Infos

# 56

1047.30590

16.31640

BU

Infos

# 57

1047.43010

0.00000

AG

Infos

# 58

1071.67020

0.61260

BU

Infos

# 59

1118.74710

0.00000

AG

Infos

# 60

1150.52800

0.00000

AG

Infos

# 61

1158.46590

4.35620

BU

Infos

# 62

1175.19710

0.00000

AG

Infos

# 63

1179.53470

2.85820

BU

Infos

# 64

1184.85550

0.00000

AG

Infos

# 65

1195.01580

5.07950

BU

Infos

# 66

1224.96300

0.00000

AG

Infos

# 67

1227.64380

17.40290

BU

Infos

# 68

1267.24090

2.42470

BU

Infos

# 69

1272.50170

0.00000

AG

Infos

# 70

1299.83070

2.67390

BU

Infos

# 71

1313.83820

0.00000

AG

Infos

# 72

1345.12640

10.25270

BU

Infos

# 73

1349.29480

0.00000

AG

Infos

# 74

1363.71620

0.00000

AG

Infos

# 75

1402.91480

0.00000

AG

Infos

# 76

1405.82380

9.74480

BU

Infos

# 77

1419.24420

1.54810

BU

Infos

# 78

1426.97740

0.00000

AG

Infos

# 79

1449.03630

0.00000

AG

Infos

# 80

1450.06080

0.45780

BU

Infos

# 81

1466.07260

0.60240

BU

Infos

# 82

1471.56080

0.00000

AG

Infos

# 83

1497.38090

7.25380

BU

Infos

# 84

1508.07730

0.00000

AG

Infos

# 85

1521.39530

3.85430

BU

Infos

# 86

1543.17270

0.00000

AG

Infos

# 87

1567.72280

5.30800

BU

Infos

# 88

1610.41850

0.00000

AG

Infos

# 89

1627.14970

0.00000

AG

Infos

# 90

1635.71240

3.26480

BU

Infos

# 91

1641.94420

1.35630

BU

Infos

# 92

1663.63530

0.00000

AG

Infos

# 93

1672.90650

10.19310

BU

Infos

# 94

1677.08530

0.00000

AG

Infos

# 95

3180.70530

0.32300

BU

Infos

# 96

3180.78890

0.00000

AG

Infos

# 97

3183.62550

0.00000

AG

Infos

# 98

3183.93300

3.43020

BU

Infos

# 99

3188.09990

9.80580

BU

Infos

# 100

3188.99940

0.00000

AG

Infos

# 101

3193.11880

0.00000

AG

Infos

# 102

3193.43260

32.77940

BU

Infos

# 103

3207.87750

50.95510

BU

Infos

# 104

3208.07020

0.00000

AG

Infos

# 105

3218.43460

15.47830

BU

Infos

# 106

3218.47240

0.00000

AG

Infos

# 107

3235.10290

44.83490

BU

Infos

# 108

3235.32120

0.00000

AG

Infos