Theoretical spectral database of polycyclic aromatic hydrocarbons

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Benzo[c]phenanthrene (C18H12)

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

Electronic States :

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

Energy
(eV)
-693.32438

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.02677 b
0.01177 c
0.00832

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

81.06150

0.60320

B

# 2

83.38520

0.00250

A

# 3

127.55900

0.22040

A

# 4

176.77670

3.80530

B

# 5

210.33120

0.04630

A

# 6

262.20890

1.58920

B

# 7

280.10430

0.14600

A

# 8

320.80240

2.16320

B

# 9

377.92090

0.35300

A

# 10

417.42610

4.52170

B

# 11

438.26300

3.07890

B

# 12

440.58710

0.00570

A

# 13

478.21900

0.65650

A

# 14

519.92950

9.57580

B

# 15

520.30760

0.41370

B

# 16

522.81940

0.00470

A

# 17

550.67020

0.93670

A

# 18

590.16030

14.56750

B

# 19

592.27570

0.01080

A

# 20

625.50070

9.58000

B

# 21

687.05280

11.42610

B

# 22

688.62560

0.31610

A

# 23

704.22030

0.39990

A

# 24

758.60650

33.92010

B

# 25

758.86020

5.31010

A

# 26

767.56090

57.93830

B

# 27

768.82170

0.09880

A

# 28

811.28540

2.36090

B

# 29

824.06150

5.45850

A

# 30

829.69740

3.34160

B

# 31

857.10600

57.37560

B

# 32

862.10080

0.02240

A

# 33

884.53300

35.31400

B

# 34

890.52630

0.40720

A

# 35

959.99000

5.56390

B

# 36

963.54060

0.15060

B

# 37

967.47780

0.15030

A

# 38

981.31190

0.17260

A

# 39

984.80260

0.02290

B

# 40

991.17410

0.83790

B

# 41

1003.46390

1.85680

A

# 42

1018.92750

0.74100

A

# 43

1053.93240

7.55460

B

# 44

1072.68100

2.45630

A

# 45

1130.49470

3.05390

A

# 46

1149.96870

7.67330

B

# 47

1171.30610

0.13670

B

# 48

1175.58330

1.32440

A

# 49

1180.99600

3.20530

B

# 50

1190.97260

1.55210

A

# 51

1227.88960

0.00150

B

# 52

1238.48070

0.32890

B

# 53

1245.06180

0.25540

A

# 54

1259.02760

15.40180

A

# 55

1277.60580

0.88450

B

# 56

1327.93880

0.10110

A

# 57

1369.44200

2.74670

B

# 58

1393.51080

0.57640

A

# 59

1404.58920

3.13050

B

# 60

1420.38060

0.16010

A

# 61

1446.97780

0.56950

A

# 62

1450.84970

7.49200

B

# 63

1460.64810

5.64670

B

# 64

1483.53070

0.10100

A

# 65

1536.31120

11.51630

A

# 66

1540.69800

0.23410

B

# 67

1563.15240

3.53060

B

# 68

1609.78240

0.05390

A

# 69

1650.18370

3.01420

B

# 70

1654.58140

1.48320

A

# 71

1657.64720

0.90450

B

# 72

1677.65880

0.32620

A

# 73

3179.56470

0.28970

B

# 74

3180.69510

1.34650

A

# 75

3181.91800

1.83310

B

# 76

3183.30780

0.68630

A

# 77

3192.02300

7.72360

B

# 78

3192.43530

9.65970

A

# 79

3200.19510

10.65100

B

# 80

3202.54720

37.80480

A

# 81

3209.06300

43.81270

B

# 82

3209.61800

6.25510

A

# 83

3238.22800

1.32970

B

# 84

3255.43470

5.39090

A