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)
-767.59851

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.01749 b
0.01612 c
0.00871

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

125.91800

0.75660

A"

# 2

126.10550

5.15150

A'

# 3

143.83420

10.52530

A'

# 4

232.55790

0.81560

A'

# 5

240.59180

9.90140

A"

# 6

276.90390

1.84260

A'

# 7

294.93470

19.38140

A"

# 8

341.24420

16.65070

A"

# 9

382.34450

14.88500

A'

# 10

393.45770

48.53290

A"

# 11

413.83360

13.71100

A"

# 12

419.28010

22.07120

A'

# 13

420.48580

0.98550

A"

# 14

432.70590

0.13200

A'

# 15

495.18750

35.54220

A'

# 16

517.21250

8.72520

A"

# 17

525.47010

21.91660

A'

# 18

545.86470

18.27510

A'

# 19

545.96190

4.91490

A"

# 20

600.32170

3.76870

A'

# 21

611.27020

6.20690

A"

# 22

614.30960

3.75000

A'

# 23

623.22110

0.05010

A"

# 24

641.85780

4.02840

A'

# 25

649.62340

0.10400

A"

# 26

729.04530

34.02790

A"

# 27

737.87870

3.71540

A'

# 28

767.47290

4.64740

A"

# 29

774.95850

1.62130

A'

# 30

798.28670

5.41500

A"

# 31

811.87560

17.04390

A'

# 32

834.42890

96.33450

A"

# 33

843.90660

3.44810

A'

# 34

860.16990

2.16770

A"

# 35

883.09420

38.49980

A'

# 36

917.39630

85.33650

A'

# 37

927.59990

1.66660

A"

# 38

967.82420

255.11620

A'

# 39

984.41140

2.13820

A"

# 40

993.54170

1.87120

A"

# 41

995.20480

1.58360

A'

# 42

1003.97870

3.03910

A'

# 43

1008.88920

0.87130

A"

# 44

1039.84330

95.32070

A"

# 45

1057.94530

1.04340

A'

# 46

1095.18770

22.94400

A'

# 47

1131.15110

55.21930

A"

# 48

1149.91330

26.88690

A'

# 49

1164.91410

25.40540

A"

# 50

1169.62700

95.10060

A"

# 51

1193.73160

10.75660

A'

# 52

1208.35420

25.17490

A'

# 53

1225.90760

1.04220

A"

# 54

1244.16190

77.28530

A"

# 55

1256.60290

52.39470

A'

# 56

1284.96440

15.07630

A"

# 57

1317.87210

62.93590

A'

# 58

1361.05730

24.13740

A"

# 59

1367.77360

82.81170

A'

# 60

1407.80360

38.07170

A"

# 61

1412.11040

16.98640

A'

# 62

1422.25500

12.23640

A"

# 63

1453.64920

38.71830

A'

# 64

1465.02710

4.24320

A"

# 65

1468.83730

100.92700

A'

# 66

1473.66450

8.14710

A'

# 67

1483.19880

38.51470

A"

# 68

1488.76850

12.71870

A'

# 69

1554.77920

10.18980

A"

# 70

1579.37090

200.30630

A'

# 71

1597.77140

39.85620

A"

# 72

1617.40100

212.97250

A"

# 73

1643.45710

38.74640

A'

# 74

1673.67000

160.85680

A'

# 75

3203.31500

0.00050

A"

# 76

3206.69360

1.16020

A"

# 77

3207.27080

3.71400

A'

# 78

3210.81530

30.23950

A'

# 79

3216.76770

0.65730

A"

# 80

3216.90870

2.89520

A'

# 81

3219.16300

22.34790

A'

# 82

3219.17780

15.93330

A"

# 83

3228.48870

17.89530

A"

# 84

3228.59510

4.21090

A'