Theoretical spectral database of polycyclic aromatic hydrocarbons

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Corannulene++ (C20H10++)

Molecular Formula	C20H10++
Mass	250.078250 u.
InChIKey	JRVDXEFRUQQGAJ-UHFFFAOYSA-N
InChI	1S/C20H10/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11(1)16-17(12)19(14)20(15)18(13)16/h1-10H/q+2
Related Molecules

Electronic States :

Task: FREQUENCIES C20H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-767.60923

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.01715 b
0.01647 c
0.00873

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

-16.72230

180.12180

A"

# 2

126.83600

0.30150

A'

# 3

135.87170

21.08980

A'

# 4

151.01490

103.89020

A"

# 5

224.13900

19.23810

A'

# 6

226.78400

28.66340

A"

# 7

275.71930

11.17500

A'

# 8

302.22090

0.07140

A"

# 9

338.02240

2.43980

A'

# 10

353.92930

64.01800

A"

# 11

393.88380

2.39590

A'

# 12

400.46280

2.22340

A"

# 13

415.31840

2.50350

A'

# 14

455.20390

19.66720

A"

# 15

486.28500

2.54600

A"

# 16

493.76430

5.96410

A'

# 17

531.87290

21.56040

A'

# 18

546.54190

7.82980

A"

# 19

555.04670

11.09860

A'

# 20

589.32180

15.53670

A"

# 21

606.56700

9.52430

A'

# 22

615.62150

5.38830

A'

# 23

622.15270

21.58420

A"

# 24

623.46470

25.12510

A"

# 25

638.40200

10.12960

A'

# 26

710.23990

433.03780

A"

# 27

734.57740

22.88760

A'

# 28

751.52090

46.56550

A"

# 29

755.18380

3.68500

A'

# 30

762.40240

67.34490

A"

# 31

795.26400

5.91330

A'

# 32

802.05590

2.53780

A"

# 33

843.34260

102.06810

A'

# 34

852.23770

5.35360

A"

# 35

870.31910

1.87650

A'

# 36

895.33180

113.04150

A'

# 37

918.05050

376.38430

A"

# 38

930.27050

53.94500

A"

# 39

964.82580

27.04760

A"

# 40

974.26240

55.98780

A"

# 41

980.52940

4.73600

A'

# 42

993.14710

7.65990

A'

# 43

994.83380

25.96400

A"

# 44

1003.89030

5.04110

A"

# 45

1046.07320

39.77130

A'

# 46

1052.76340

3.52280

A'

# 47

1092.31050

43.46730

A'

# 48

1115.94620

29.83040

A"

# 49

1128.47390

176.74240

A'

# 50

1178.23390

4.29090

A"

# 51

1181.46220

136.39470

A'

# 52

1187.15490

6.91280

A"

# 53

1212.46750

32.09820

A'

# 54

1234.03840

56.60180

A"

# 55

1257.67480

104.26770

A"

# 56

1267.88320

9.86300

A'

# 57

1302.28070

187.05850

A"

# 58

1304.14640

11.59900

A'

# 59

1313.99270

3.05450

A'

# 60

1360.60150

33.05430

A"

# 61

1368.90350

198.00970

A'

# 62

1406.31330

103.65310

A"

# 63

1420.14160

5.84790

A'

# 64

1441.66230

171.43530

A"

# 65

1447.44000

22.32070

A'

# 66

1468.08550

1.51200

A"

# 67

1480.23890

7.32150

A'

# 68

1484.85950

10.30180

A'

# 69

1502.95610

42.94820

A"

# 70

1543.31520

24.04460

A'

# 71

1569.36830

35.32340

A"

# 72

1606.74540

40.27570

A'

# 73

1627.84640

24.74470

A'

# 74

1632.14300

38.80580

A"

# 75

3207.35910

2.12840

A"

# 76

3208.29990

8.65150

A"

# 77

3208.39230

1.18300

A'

# 78

3214.87730

0.42720

A"

# 79

3214.93250

0.76370

A'

# 80

3217.70790

15.45440

A"

# 81

3217.85260

30.07770

A'

# 82

3217.95150

12.25140

A'

# 83

3226.20320

18.94270

A"

# 84

3226.27210

3.84670

A'