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

Energy
(eV)

-923.29159

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.02512
b
0.00465
c
0.00392

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

38.74110

0.17240

AU

Infos

# 2

72.59370

0.00240

AU

Infos

# 3

90.10430

0.00000

BG

Infos

# 4

122.54080

0.00000

BG

Infos

# 5

163.03630

2.49850

BU

Infos

# 6

168.48780

4.05800

AU

Infos

# 7

231.35390

0.48830

AU

Infos

# 8

256.07060

0.19540

AU

Infos

# 9

259.45490

0.00000

AG

Infos

# 10

288.73610

0.00000

BG

Infos

# 11

298.42430

0.00000

AG

Infos

# 12

338.08330

0.00000

BG

Infos

# 13

370.34410

0.45360

AU

Infos

# 14

403.51470

0.38190

BU

Infos

# 15

418.89340

0.00000

AG

Infos

# 16

459.27140

0.00000

BG

Infos

# 17

474.80570

44.43770

BU

Infos

# 18

482.30140

13.33810

AU

Infos

# 19

513.89930

0.00000

BG

Infos

# 20

517.46550

0.00000

AG

Infos

# 21

517.70460

1.70560

BU

Infos

# 22

545.58480

1.63080

AU

Infos

# 23

547.36300

0.00000

BG

Infos

# 24

554.90890

0.00000

AG

Infos

# 25

574.21600

0.93980

BU

Infos

# 26

578.26840

0.00000

BG

Infos

# 27

639.39810

0.00000

AG

Infos

# 28

642.23970

2.34890

BU

Infos

# 29

653.41810

0.00000

AG

Infos

# 30

671.17430

3.00990

AU

Infos

# 31

708.52890

0.60510

AU

Infos

# 32

723.41210

0.00000

BG

Infos

# 33

724.87770

113.05730

AU

Infos

# 34

745.86800

0.00000

AG

Infos

# 35

750.58790

0.00000

BG

Infos

# 36

761.42360

29.24190

BU

Infos

# 37

766.15900

5.98160

AU

Infos

# 38

777.25680

0.00000

BG

Infos

# 39

788.41020

94.11800

AU

Infos

# 40

813.23360

1.13830

BU

Infos

# 41

828.61940

0.00000

BG

Infos

# 42

831.47910

16.34110

AU

Infos

# 43

841.48630

0.00000

BG

Infos

# 44

864.66730

0.00000

AG

Infos

# 45

884.36470

0.18830

BU

Infos

# 46

906.60090

0.00000

BG

Infos

# 47

909.59350

2.63730

AU

Infos

# 48

910.44510

64.57140

AU

Infos

# 49

921.44920

0.00000

BG

Infos

# 50

929.70920

0.78490

AU

Infos

# 51

940.53670

0.00000

BG

Infos

# 52

942.72190

0.00000

BG

Infos

# 53

942.83840

1.81490

AU

Infos

# 54

968.54430

0.00000

AG

Infos

# 55

1010.08990

26.46010

BU

Infos

# 56

1048.93330

51.36300

BU

Infos

# 57

1051.38570

0.00000

AG

Infos

# 58

1070.75870

0.81960

BU

Infos

# 59

1111.11370

0.00000

AG

Infos

# 60

1139.62300

7.81590

BU

Infos

# 61

1154.53690

0.00000

AG

Infos

# 62

1157.11320

0.00000

AG

Infos

# 63

1166.85140

31.43290

BU

Infos

# 64

1169.25550

0.00000

AG

Infos

# 65

1194.54700

143.02860

BU

Infos

# 66

1207.85520

0.00000

AG

Infos

# 67

1209.63260

24.70760

BU

Infos

# 68

1271.13820

11.61460

BU

Infos

# 69

1273.52190

0.00000

AG

Infos

# 70

1291.34630

0.96010

BU

Infos

# 71

1296.17130

0.00000

AG

Infos

# 72

1320.34400

39.80910

BU

Infos

# 73

1329.72460

0.00000

AG

Infos

# 74

1349.64850

0.00000

AG

Infos

# 75

1363.67380

100.92340

BU

Infos

# 76

1375.71900

864.24130

BU

Infos

# 77

1383.90000

0.00000

AG

Infos

# 78

1410.77470

0.00000

AG

Infos

# 79

1433.13300

106.55750

BU

Infos

# 80

1440.69570

15.24620

BU

Infos

# 81

1445.47310

0.00000

AG

Infos

# 82

1450.12310

0.00000

AG

Infos

# 83

1479.21520

207.51360

BU

Infos

# 84

1497.73810

0.00000

AG

Infos

# 85

1517.44750

20.10850

BU

Infos

# 86

1521.86600

0.00000

AG

Infos

# 87

1551.90290

26.40290

BU

Infos

# 88

1569.87880

0.00000

AG

Infos

# 89

1588.78530

0.00000

AG

Infos

# 90

1589.65920

317.75820

BU

Infos

# 91

1594.41940

88.16490

BU

Infos

# 92

1611.77350

0.00000

AG

Infos

# 93

1622.49640

74.41140

BU

Infos

# 94

1644.37330

0.00000

AG

Infos

# 95

3152.01200

10.50740

BU

Infos

# 96

3152.04500

0.00000

AG

Infos

# 97

3159.12920

0.00000

AG

Infos

# 98

3159.13000

11.36910

BU

Infos

# 99

3163.79960

16.46010

BU

Infos

# 100

3164.96420

0.00000

AG

Infos

# 101

3168.33700

0.00000

AG

Infos

# 102

3169.00880

111.14180

BU

Infos

# 103

3181.38350

134.45140

BU

Infos

# 104

3181.91940

0.00000

AG

Infos

# 105

3193.36410

36.63040

BU

Infos

# 106

3193.37120

0.00000

AG

Infos

# 107

3208.11460

121.05570

BU

Infos

# 108

3208.59240

0.00000

AG

Infos