Theoretical spectral database of polycyclic aromatic hydrocarbons

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Triphenylene++ (C18H12++)

Molecular Formula	C18H12++
Mass	228.093900 u.
InChIKey	KBHCPYFMRJJFBW-UHFFFAOYSA-N
InChI	1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H/q+2
Related Molecules

Electronic States :

Task: FREQUENCIES C18H12++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-692.63175

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.01740 b
0.01659 c
0.00849

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

26.36820

0.00000

A"

# 2

60.75780

0.04310

A"

# 3

72.56330

0.00000

A"

# 4

119.72980

7.63900

A"

# 5

216.26590

38.87420

A'

# 6

230.74020

0.00120

A"

# 7

243.42940

0.00000

A"

# 8

253.05650

1.23280

A'

# 9

334.06550

23.07140

A'

# 10

365.83710

0.00000

A"

# 11

384.46880

6.91070

A"

# 12

400.91320

0.65350

A'

# 13

402.90180

2.56860

A"

# 14

423.24270

0.04630

A'

# 15

424.44790

0.00000

A"

# 16

497.39390

0.00000

A"

# 17

507.17130

3.20710

A"

# 18

559.60280

2.47870

A'

# 19

563.49690

8.28670

A'

# 20

593.89150

2.88440

A'

# 21

603.84340

13.21200

A'

# 22

670.55390

20.00310

A"

# 23

677.27370

2.64140

A'

# 24

696.79620

189.72880

A'

# 25

728.56100

0.00000

A"

# 26

765.79700

0.00000

A"

# 27

771.54930

143.37140

A"

# 28

772.36720

1.68980

A'

# 29

810.04410

18.35910

A"

# 30

824.29500

0.00000

A"

# 31

884.22460

0.00000

A"

# 32

891.84640

5.63870

A"

# 33

931.41850

0.00000

A"

# 34

950.60610

132.55870

A'

# 35

971.94340

58.99530

A'

# 36

987.52620

0.32720

A"

# 37

990.47330

0.00000

A"

# 38

997.39730

0.76250

A'

# 39

1002.54780

0.78560

A"

# 40

1017.62800

13.23690

A'

# 41

1024.93880

0.00000

A"

# 42

1028.35880

0.00000

A"

# 43

1030.64760

3.18610

A"

# 44

1050.88260

41.94910

A'

# 45

1075.03770

6.29140

A'

# 46

1116.46720

9.39050

A'

# 47

1117.48550

17.15620

A'

# 48

1137.66430

0.46070

A'

# 49

1176.58940

5.07550

A'

# 50

1207.46030

14.93680

A'

# 51

1214.99810

227.87580

A'

# 52

1216.37470

6.47560

A'

# 53

1261.35690

32.07520

A'

# 54

1304.87740

0.35220

A'

# 55

1328.07400

23.20670

A'

# 56

1341.32330

50.96760

A'

# 57

1343.26710

100.30020

A'

# 58

1395.64350

154.05140

A'

# 59

1403.94200

6.74750

A'

# 60

1417.82630

3.14310

A'

# 61

1419.23230

0.00030

A'

# 62

1454.64090

87.62450

A'

# 63

1467.26340

131.34670

A'

# 64

1494.93150

226.53700

A'

# 65

1502.67680

185.13560

A'

# 66

1531.41220

73.45980

A'

# 67

1560.16760

45.51690

A'

# 68

1565.38110

44.47180

A'

# 69

1583.23510

28.96070

A'

# 70

1591.97750

258.15730

A'

# 71

1631.13000

231.70870

A'

# 72

1635.01060

17.86480

A'

# 73

3218.28450

2.18460

A'

# 74

3219.10750

7.79660

A'

# 75

3221.05390

0.00170

A'

# 76

3229.00950

17.37330

A'

# 77

3235.37240

17.52730

A'

# 78

3236.12710

1.51410

A'

# 79

3238.40120

5.73990

A'

# 80

3253.01470

0.54830

A'

# 81

3253.55150

0.91960

A'

# 82

3255.09480

2.20150

A'

# 83

3276.63590

5.42840

A'

# 84

3277.78810

2.15750

A'