Theoretical spectral database of polycyclic aromatic hydrocarbons

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Corannulene- (C20H10-)

Molecular Formula	C20H10-
Mass	250.078250 u.
InChIKey	OECPEFVMNAPRQL-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)
-768.33071

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.01690 b
0.01665 c
0.00869

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

-11.02570

3.32430

A"

# 2

137.79940

1.03820

A'

# 3

142.89360

5.33290

A'

# 4

211.39950

2.77900

A"

# 5

275.62730

1.67120

A"

# 6

277.81960

0.70690

A'

# 7

298.79060

0.00240

A"

# 8

301.11890

0.03510

A'

# 9

396.69770

26.40430

A'

# 10

399.79300

7.03590

A"

# 11

408.38970

2.54750

A"

# 12

431.95120

0.00100

A'

# 13

450.25020

3.52360

A'

# 14

457.02150

0.23290

A"

# 15

512.87110

0.00560

A"

# 16

542.21020

2.26180

A'

# 17

542.86520

1.42080

A"

# 18

553.41050

26.02590

A'

# 19

584.85670

0.63090

A'

# 20

608.32380

2.90200

A'

# 21

631.01770

2.33020

A"

# 22

632.72700

3.42520

A"

# 23

638.08790

10.37490

A"

# 24

640.66640

0.78000

A'

# 25

659.55180

6.79630

A'

# 26

672.44820

0.06210

A"

# 27

714.67480

11.03920

A'

# 28

739.75980

1.09990

A"

# 29

745.38780

48.41260

A'

# 30

763.93640

36.02910

A'

# 31

764.47240

5.01720

A"

# 32

775.23570

0.27210

A"

# 33

779.14120

18.34780

A'

# 34

794.41160

148.56660

A'

# 35

821.70820

2.34110

A"

# 36

850.90340

10.66600

A"

# 37

856.49600

21.63230

A'

# 38

867.02070

0.10860

A"

# 39

882.21880

3.88550

A'

# 40

884.23280

1.50670

A"

# 41

929.91470

0.01460

A"

# 42

931.52970

3.44770

A'

# 43

934.58520

0.20270

A"

# 44

1033.26470

4.55200

A'

# 45

1089.97120

39.31600

A'

# 46

1109.26440

61.36600

A'

# 47

1114.10450

2.98190

A"

# 48

1132.56360

16.82330

A"

# 49

1133.36190

38.56650

A'

# 50

1147.23680

18.67220

A"

# 51

1193.13330

11.81470

A'

# 52

1202.60450

24.68270

A"

# 53

1210.90190

17.18850

A'

# 54

1222.13180

0.60760

A"

# 55

1259.64450

8.02040

A'

# 56

1274.43150

2.76100

A"

# 57

1318.43860

106.05150

A'

# 58

1330.58960

30.61390

A"

# 59

1370.07800

2.20530

A'

# 60

1383.97980

8.11760

A"

# 61

1392.16200

90.60300

A'

# 62

1413.61180

14.71590

A'

# 63

1415.86900

24.80320

A"

# 64

1455.90400

47.02540

A"

# 65

1457.85030

10.42090

A'

# 66

1465.50150

5.28000

A'

# 67

1467.02980

3.75460

A"

# 68

1482.47770

3.00540

A'

# 69

1513.20950

0.13710

A"

# 70

1560.31000

1.73080

A"

# 71

1597.51090

49.32370

A"

# 72

1614.07280

47.28780

A'

# 73

1632.45900

6.30770

A'

# 74

1643.42630

17.56260

A'

# 75

3136.15710

7.45970

A"

# 76

3136.69810

5.39410

A'

# 77

3140.67520

37.60380

A"

# 78

3141.92300

0.69740

A'

# 79

3145.33500

10.20370

A"

# 80

3160.95500

113.82800

A"

# 81

3161.20620

13.43840

A'

# 82

3164.22740

73.55770

A"

# 83

3166.95010

137.86640

A'

# 84

3168.44390

18.85650

A'