Theoretical spectral database of polycyclic aromatic hydrocarbons

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Triphenylene (C18H12)

Molecular Formula	C18H12
Mass	228.093900 u.
InChIKey	SLGBZMMZGDRARJ-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
Related Molecules

Electronic States :

Task: FREQUENCIES C18H12/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-693.33352

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.01704 b
0.01704 c
0.00852

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

61.30550

0.00000

E"

# 2

61.30550

0.00000

E"

# 3

123.10040

0.00000

A1"

# 4

125.90930

3.21070

A2"

# 5

259.20320

0.30340

E'

# 6

259.20320

0.30340

E'

# 7

278.58070

0.00000

E"

# 8

278.58070

0.00000

E"

# 9

407.13970

0.97660

E'

# 10

407.13970

0.97660

E'

# 11

422.34540

0.00000

A1'

# 12

435.01460

6.68940

A2"

# 13

438.07160

0.00000

E"

# 14

438.07160

0.00000

E"

# 15

561.04310

0.00000

A2'

# 16

561.51410

0.00000

E"

# 17

561.51410

0.00000

E"

# 18

591.99040

0.00000

A1"

# 19

614.67490

0.00000

A2'

# 20

627.81890

6.72530

E'

# 21

627.81890

6.72530

E'

# 22

710.93840

0.00000

A1'

# 23

730.97310

0.00000

E"

# 24

730.97310

0.00000

E"

# 25

757.80160

220.22780

A2"

# 26

785.37210

0.02930

E'

# 27

785.37210

0.02930

E'

# 28

792.36740

0.00000

E"

# 29

792.36740

0.00000

E"

# 30

812.58120

0.00000

A1"

# 31

872.49850

0.00000

E"

# 32

872.49850

0.00000

E"

# 33

953.87450

0.00000

E"

# 34

953.87450

0.00000

E"

# 35

964.72580

2.39710

A2"

# 36

984.90400

0.00000

A1"

# 37

992.74110

0.00000

E"

# 38

992.74110

0.00000

E"

# 39

1007.91790

0.00000

A2'

# 40

1019.86520

2.82700

E'

# 41

1019.86520

2.82700

E'

# 42

1053.79590

0.00000

A1"

# 43

1071.70870

7.65870

E'

# 44

1071.70870

7.65870

E'

# 45

1085.73510

0.00000

A1'

# 46

1135.95530

2.26220

E'

# 47

1135.95530

2.26220

E'

# 48

1162.93490

0.00000

A2'

# 49

1187.02620

0.57980

E'

# 50

1187.02620

0.57980

E'

# 51

1205.05390

0.00000

A1'

# 52

1265.41130

0.00000

A1'

# 53

1270.44020

6.50970

E'

# 54

1270.44020

6.50970

E'

# 55

1309.39300

0.00000

A2'

# 56

1336.76410

1.21360

E'

# 57

1336.76410

1.21360

E'

# 58

1382.36490

0.27740

E'

# 59

1382.36490

0.27740

E'

# 60

1391.58050

0.00000

A1'

# 61

1464.73570

23.32280

E'

# 62

1464.73570

23.32280

E'

# 63

1486.19140

0.00000

A2'

# 64

1490.97360

0.00000

A1'

# 65

1530.96410

11.38100

E'

# 66

1530.96410

11.38100

E'

# 67

1590.01950

0.00000

A1'

# 68

1627.28670

0.00210

E'

# 69

1627.28670

0.00210

E'

# 70

1658.25330

0.01530

E'

# 71

1658.25330

0.01530

E'

# 72

1663.82490

0.00000

A2'

# 73

3187.23230

0.00000

A2'

# 74

3188.77270

1.33090

E'

# 75

3188.77270

1.33090

E'

# 76

3203.34140

27.99510

E'

# 77

3203.34140

27.99510

E'

# 78

3206.56220

0.00000

A1'

# 79

3217.17480

0.00000

A2'

# 80

3221.55440

1.05490

E'

# 81

3221.55440

1.05490

E'

# 82

3239.22370

34.91280

E'

# 83

3239.22370

34.91280

E'

# 84

3242.13990

0.00000

A1'