Theoretical spectral database of polycyclic aromatic hydrocarbons

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Fluoranthene++ (C16H10++)

Molecular Formula	C16H10++
Mass	202.078250 u.
InChIKey	IUNJEABDUGDOQC-UHFFFAOYSA-N
InChI	1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H/q+2
Related Molecules

Electronic States :

Task: FREQUENCIES C16H10++/2 DFT+D/B3LYP/D95V**

Energy
(eV)
-615.16810

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.03381 b
0.01633 c
0.01101

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

93.83720

7.34280

A"

# 2

117.98290

0.14700

A"

# 3

161.41770

5.87730

A"

# 4

189.25270

17.57860

A'

# 5

225.85550

0.07870

A"

# 6

258.81760

1.06520

A"

# 7

344.13390

7.06500

A'

# 8

360.42460

0.11460

A"

# 9

391.37470

3.66750

A"

# 10

394.29480

69.59940

A'

# 11

422.28520

0.05980

A"

# 12

458.98330

3.46020

A"

# 13

481.36970

3.34240

A'

# 14

546.32800

4.32840

A'

# 15

555.94340

1.30500

A'

# 16

564.09880

9.76730

A"

# 17

601.24620

12.47560

A'

# 18

625.40420

0.56860

A"

# 19

641.97580

26.77500

A'

# 20

727.35830

142.19030

A'

# 21

730.44180

2.87230

A"

# 22

741.55030

25.04050

A"

# 23

789.88980

76.98070

A"

# 24

798.58610

3.89720

A'

# 25

818.56410

16.87380

A"

# 26

846.32590

24.88930

A"

# 27

896.45440

118.52640

A'

# 28

923.37050

0.70180

A"

# 29

961.57770

0.00020

A"

# 30

962.46880

4.14170

A'

# 31

992.92790

113.67140

A'

# 32

993.82280

0.46580

A"

# 33

999.23290

0.56040

A"

# 34

1009.65540

111.04310

A'

# 35

1024.18340

2.10470

A"

# 36

1027.67390

0.10570

A"

# 37

1033.22230

0.11000

A"

# 38

1054.02490

325.00120

A'

# 39

1064.98610

5.05720

A'

# 40

1094.29540

190.29470

A'

# 41

1117.44500

30.47790

A'

# 42

1151.19690

11.45330

A'

# 43

1198.90130

29.41430

A'

# 44

1215.68600

28.33010

A'

# 45

1244.98720

15.35910

A'

# 46

1262.30990

100.48970

A'

# 47

1289.34750

9.03750

A'

# 48

1318.68790

189.95980

A'

# 49

1364.02840

30.62920

A'

# 50

1386.52320

93.24480

A'

# 51

1427.61790

142.95070

A'

# 52

1438.44870

33.60520

A'

# 53

1453.58360

60.27540

A'

# 54

1460.24080

51.52740

A'

# 55

1475.06750

107.97650

A'

# 56

1496.64710

41.52970

A'

# 57

1522.37110

226.01940

A'

# 58

1554.26910

61.70290

A'

# 59

1571.57050

79.51630

A'

# 60

1592.05700

201.04530

A'

# 61

1635.15880

13.55230

A'

# 62

1663.80230

7.91960

A'

# 63

3206.71930

7.42910

A'

# 64

3213.82990

1.54350

A'

# 65

3216.54250

1.26260

A'

# 66

3218.32790

8.47990

A'

# 67

3220.00290

4.80100

A'

# 68

3221.80690

7.17160

A'

# 69

3224.85400

14.18940

A'

# 70

3232.08950

22.34460

A'

# 71

3233.43980

16.70930

A'

# 72

3239.48440

20.40270

A'