Theoretical spectral database of polycyclic aromatic hydrocarbons

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Dibenzo[b,def]chrysene++ (C24H14++)

Molecular Formula	C24H14++
Mass	302.109550 u.
InChIKey	WVBMOSOVSVYTDM-UHFFFAOYSA-N
InChI	1S/C24H14/c1-3-7-19-15(5-1)13-17-9-12-22-20-8-4-2-6-16(20)14-18-10-11-21(19)23(17)24(18)22/h1-14H/q+2
Related Molecules

Electronic States :

Task: FREQUENCIES C24H14++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-922.62151

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.02508 b
0.00469 c
0.00395

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

38.72980

1.95520

A"

# 2

73.30580

0.15040

A"

# 3

96.56110

0.00000

A"

# 4

119.30580

0.00000

A"

# 5

126.10560

251.67940

A'

# 6

167.06490

6.17270

A"

# 7

224.31400

1.05020

A"

# 8

230.61570

4.81150

A"

# 9

256.66210

0.00000

A'

# 10

276.87330

0.00000

A"

# 11

296.59690

0.00000

A'

# 12

332.74260

0.00000

A"

# 13

353.59140

1076.04760

A'

# 14

368.50290

0.99800

A"

# 15

405.29610

0.00000

A'

# 16

414.19080

0.00000

A"

# 17

440.91790

16.93450

A"

# 18

445.61470

458.19200

A'

# 19

473.69420

209.45190

A'

# 20

478.88400

0.49930

A"

# 21

487.27380

0.00000

A"

# 22

511.84880

0.00000

A'

# 23

518.52830

0.00000

A"

# 24

533.24020

97.91750

A'

# 25

549.61070

0.00000

A'

# 26

558.74040

0.00000

A"

# 27

615.23310

262.92860

A'

# 28

628.51540

0.00000

A'

# 29

648.10540

0.00000

A'

# 30

650.70810

0.22340

A"

# 31

693.01500

13.88160

A"

# 32

727.31320

0.00000

A"

# 33

744.13950

0.00000

A'

# 34

752.68300

314.69380

A'

# 35

764.37360

40.79580

A"

# 36

765.41950

0.00000

A"

# 37

770.74310

83.96590

A"

# 38

811.29230

152.04400

A'

# 39

837.03920

0.00000

A"

# 40

858.19840

11.23440

A"

# 41

858.48490

0.00000

A"

# 42

866.32410

0.00000

A'

# 43

876.65960

276.06530

A'

# 44

891.99360

9.49380

A"

# 45

896.94720

0.00000

A"

# 46

918.18460

1893.94950

A'

# 47

950.75970

0.00000

A"

# 48

952.17350

41.04320

A"

# 49

969.51950

0.00000

A'

# 50

985.67120

0.00000

A"

# 51

988.51220

6.52850

A"

# 52

1007.79570

0.00000

A"

# 53

1008.18160

3.67370

A"

# 54

1021.75890

0.00000

A"

# 55

1021.94650

0.08730

A"

# 56

1035.90170

9.59260

A'

# 57

1065.82230

0.00000

A'

# 58

1067.48180

121.01000

A'

# 59

1102.13130

0.00000

A'

# 60

1104.45720

644.35940

A'

# 61

1151.35690

0.00000

A'

# 62

1159.86620

887.87910

A'

# 63

1173.32100

0.00000

A'

# 64

1202.63040

0.00000

A'

# 65

1204.97660

14.03410

A'

# 66

1215.76290

78.47220

A'

# 67

1228.84110

0.00000

A'

# 68

1251.88250

1024.51340

A'

# 69

1293.33350

0.00000

A'

# 70

1297.28320

310.28280

A'

# 71

1301.13790

0.00000

A'

# 72

1337.23810

94.53730

A'

# 73

1351.05760

0.00000

A'

# 74

1356.12540

0.00000

A'

# 75

1391.83030

324.47130

A'

# 76

1411.13760

0.00000

A'

# 77

1417.00350

23.82910

A'

# 78

1430.91730

0.00000

A'

# 79

1439.08710

45.94960

A'

# 80

1445.07510

471.51580

A'

# 81

1450.16860

0.00000

A'

# 82

1455.75750

0.00000

A'

# 83

1476.60040

31.33390

A'

# 84

1490.07270

0.00000

A'

# 85

1505.67860

78.29190

A'

# 86

1509.93760

109.94050

A'

# 87

1527.97640

0.00000

A'

# 88

1549.05950

382.00430

A'

# 89

1553.10450

0.00000

A'

# 90

1576.66930

0.00000

A'

# 91

1579.10480

12.71170

A'

# 92

1601.84610

0.00000

A'

# 93

1624.34420

29.19140

A'

# 94

1651.05020

0.00000

A'

# 95

3206.20540

4.97240

A'

# 96

3206.30790

0.00000

A'

# 97

3211.35330

3.05730

A'

# 98

3211.35640

0.09050

A'

# 99

3215.41820

6.81330

A'

# 100

3215.84070

0.00000

A'

# 101

3222.71730

2.11730

A'

# 102

3222.79880

0.00040

A'

# 103

3234.25910

14.17390

A'

# 104

3234.34890

0.00070

A'

# 105

3238.64540

3.94060

A'

# 106

3238.66120

0.00000

A'

# 107

3253.39000

0.30530

A'

# 108

3253.51650

0.00000

A'