Theoretical spectral database of polycyclic aromatic hydrocarbons

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Fluoranthene+ (C16H10+)

Molecular Formula	C16H10+
Mass	202.078250 u.
InChIKey	RSWDEYANWAPYJM-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+1
Related Molecules

Electronic States :

Task: FREQUENCIES C16H10+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-615.60627

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.03411 b
0.01637 c
0.01106

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

100.03050

5.00310

A"

# 2

123.22910

0.00350

A"

# 3

145.02540

124.26500

A'

# 4

166.98190

4.60020

A"

# 5

246.76780

0.01080

A"

# 6

278.48730

0.69500

A"

# 7

330.33530

117.34280

A'

# 8

374.00360

98.80710

A'

# 9

407.69460

0.81680

A"

# 10

422.67640

0.96020

A"

# 11

451.61780

0.74790

A"

# 12

487.40300

1.40650

A'

# 13

530.00620

0.08290

A"

# 14

554.35500

3.86540

A'

# 15

563.52120

0.35060

A'

# 16

608.82200

12.22750

A'

# 17

609.38290

11.29420

A"

# 18

645.51680

0.20520

A"

# 19

652.43890

92.78180

A'

# 20

718.88500

208.95820

A'

# 21

750.18560

9.04610

A"

# 22

765.93950

0.16200

A"

# 23

782.98620

122.67690

A"

# 24

807.48560

8.17710

A'

# 25

812.41930

7.49830

A"

# 26

858.54460

23.28900

A"

# 27

908.08510

99.83430

A'

# 28

909.81990

0.19120

A"

# 29

942.90680

0.08730

A"

# 30

945.75080

564.71140

A'

# 31

958.17530

0.33680

A"

# 32

974.59210

1.42620

A"

# 33

977.21390

119.90900

A'

# 34

1008.14970

0.41490

A"

# 35

1009.88110

0.00460

A"

# 36

1013.72390

0.44690

A"

# 37

1031.33360

17.28230

A'

# 38

1049.85250

44.22450

A'

# 39

1070.91060

2.71120

A'

# 40

1097.51690

72.11910

A'

# 41

1120.63080

23.15730

A'

# 42

1153.22140

1.87930

A'

# 43

1190.20960

13.33590

A'

# 44

1208.80820

42.16520

A'

# 45

1242.58270

91.43840

A'

# 46

1248.40400

10.65960

A'

# 47

1290.68440

32.59260

A'

# 48

1304.10620

123.77260

A'

# 49

1341.81260

35.77260

A'

# 50

1379.26170

8.58890

A'

# 51

1414.68090

51.84770

A'

# 52

1439.54960

28.93470

A'

# 53

1453.18940

41.17560

A'

# 54

1468.44170

99.39640

A'

# 55

1474.62650

61.55520

A'

# 56

1487.48940

2.43190

A'

# 57

1526.21140

23.60280

A'

# 58

1552.41770

52.71470

A'

# 59

1587.69650

136.03930

A'

# 60

1599.92580

11.32860

A'

# 61

1622.43400

89.32910

A'

# 62

1662.87500

3.81250

A'

# 63

3207.26550

0.17030

A'

# 64

3208.55040

0.01160

A'

# 65

3209.34360

0.07300

A'

# 66

3212.05680

0.93060

A'

# 67

3215.90270

0.15390

A'

# 68

3216.88650

0.11110

A'

# 69

3220.92100

0.82770

A'

# 70

3228.22810

1.06140

A'

# 71

3228.88620

0.14920

A'

# 72

3233.89580

2.06950

A'