Theoretical spectral database of polycyclic aromatic hydrocarbons

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Corannulene+ (C20H10+)

Molecular Formula	C20H10+
Mass	250.078250 u.
InChIKey	AJJVPGDCFIDNJL-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+1
Related Molecules

Electronic States :

Task: FREQUENCIES C20H10+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-768.03648

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.01712 b
0.01659 c
0.00874

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

26.45400

89.17400

A"

# 2

131.53410

2.60740

A'

# 3

146.05110

6.71640

A'

# 4

190.15310

72.48510

A"

# 5

262.88790

1.28130

A'

# 6

268.97470

30.84570

A"

# 7

289.62240

25.39740

A'

# 8

305.50570

4.20240

A"

# 9

383.63360

65.06400

A'

# 10

402.59390

20.27520

A"

# 11

406.96160

22.23480

A'

# 12

425.99960

0.13740

A"

# 13

443.70300

0.07450

A'

# 14

484.60640

23.01580

A"

# 15

522.48280

1.89150

A"

# 16

531.67410

19.91000

A'

# 17

542.11240

2.93720

A'

# 18

551.98750

1.36470

A"

# 19

572.29040

24.71120

A'

# 20

606.17550

0.74800

A"

# 21

608.84840

0.60310

A'

# 22

628.08390

23.67550

A'

# 23

632.58270

2.88900

A"

# 24

635.36820

10.72380

A"

# 25

646.93500

7.40010

A'

# 26

743.62870

26.88680

A"

# 27

746.03430

14.38930

A'

# 28

760.60640

0.53220

A"

# 29

772.93400

1.68770

A'

# 30

795.26620

6.20480

A"

# 31

800.61630

5.62840

A'

# 32

849.47790

2.49260

A"

# 33

859.52630

31.56260

A'

# 34

860.39770

42.72480

A"

# 35

866.82810

1.55550

A'

# 36

889.05720

127.56020

A'

# 37

934.76890

0.35770

A"

# 38

969.84050

33.24660

A"

# 39

975.97950

18.72270

A"

# 40

981.80110

0.03900

A"

# 41

983.08680

0.99050

A'

# 42

992.64320

0.00790

A"

# 43

992.92630

0.18900

A'

# 44

1038.80740

160.42280

A'

# 45

1098.86360

276.66700

A'

# 46

1103.75110

10.66040

A'

# 47

1105.94190

346.41050

A"

# 48

1160.00920

8.71050

A'

# 49

1163.98990

8.71840

A"

# 50

1189.25230

31.66270

A"

# 51

1198.09800

127.90500

A'

# 52

1212.47960

6.76230

A'

# 53

1217.07210

120.70780

A"

# 54

1245.25310

0.05060

A"

# 55

1247.29790

0.93330

A"

# 56

1271.12250

41.94780

A'

# 57

1295.34400

145.38550

A'

# 58

1307.56420

236.91640

A"

# 59

1335.45600

98.64290

A'

# 60

1369.31000

78.18350

A"

# 61

1413.93710

15.78430

A'

# 62

1423.33480

31.54320

A"

# 63

1434.01420

2.28980

A'

# 64

1454.36450

78.51460

A"

# 65

1465.89570

3.29540

A'

# 66

1470.36900

1.20740

A'

# 67

1488.82180

2.73020

A'

# 68

1492.59910

11.68760

A"

# 69

1533.06520

0.01630

A"

# 70

1579.05820

181.42960

A"

# 71

1588.61300

9.16580

A'

# 72

1615.74650

175.12580

A'

# 73

1643.21880

36.14210

A'

# 74

1657.83840

1.07960

A"

# 75

3200.61780

0.56030

A"

# 76

3201.96400

0.11750

A"

# 77

3202.12880

0.98780

A'

# 78

3205.07340

0.00370

A"

# 79

3205.23190

0.00440

A'

# 80

3213.72910

0.00480

A'

# 81

3215.69720

0.00000

A"

# 82

3216.01780

1.84900

A'

# 83

3219.43320

4.32740

A"

# 84

3219.57050

0.87750

A'