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KIMIA PENGKOMPUTAN

pengiraan; sperktrum IR

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sperktrum IR

graf2.jpg

 IR/Raman Spectra of C6H12O

IR:

calculated (3557 data points)

Structure:

C6H12O6

Origin:

Vamp7.0

Method:

PM3

Author:

WWW daemon apache

Date:

2005-10-24 06:16:23

From:

3920.0 [1/cm]

To:

196.0 [1/cm]

Xunit:

[1/cm]

Yunit:

Absorbance

 

Peakname

[1/cm]

IR
Intensity

Raman
Intensity

Peakname

[1/cm]

IR
Intensity

Raman
Intensity

66 A

3812.61

5.726

82.009

33 A

1075.44

16.998

1.238

65 A

3812.10

12.950

62.973

32 A

1070.27

2.613

5.345

64 A

3794.94

10.273

59.772

31 A

1053.68

0.701

12.024

63 A

3789.74

11.006

100.000

30 A

1023.62

6.119

1.196

62 A

3736.67

20.695

35.071

29 A

1014.15

5.588

2.380

61 A

2963.35

2.114

40.428

28 A

992.61

9.636

4.373

60 A

2885.39

0.170

12.085

27 A

943.15

10.220

5.158

59 A

2861.19

5.556

56.263

26 A

915.44

9.604

1.365

58 A

2843.60

1.519

26.332

25 A

875.11

9.158

0.839

57 A

2799.19

1.158

23.318

24 A

839.71

6.608

2.754

56 A

2786.61

0.701

24.393

23 A

791.67

54.605

0.453

55 A

2774.76

0.032

39.969

22 A

717.33

22.384

0.042

54 A

1545.58

64.655

0.773

21 A

694.09

27.834

5.158

53 A

1385.08

65.707

3.436

20 A

560.81

5.269

2.561

52 A

1378.65

43.875

5.659

19 A

520.03

8.085

2.186

51 A

1363.93

39.010

3.575

18 A

478.39

25.953

2.494

50 A

1358.28

32.912

11.728

17 A

428.60

34.187

1.347

49 A

1353.80

26.347

6.003

16 A

416.91

76.097

3.720

48 A

1345.93

16.509

1.884

15 A

395.71

60.002

5.429

47 A

1326.80

25.985

6.202

14 A

389.15

100.000

0.097

46 A

1316.09

5.078

19.235

13 A

347.03

19.611

3.008

45 A

1306.66

33.082

0.018

12 A

333.66

65.048

3.370

44 A

1286.85

65.675

18.281

11 A

313.58

76.660

2.035

43 A

1276.53

59.492

31.791

10 A

308.27

9.742

7.362

42 A

1238.78

54.935

9.965

9 A

288.74

13.673

4.747

41 A

1227.45

32.508

0.797

8 A

276.02

39.477

3.829

40 A

1191.66

11.367

3.304

7 A

258.12

97.365

1.226

39 A

1144.78

5.174

3.775

6 A

232.69

38.829

3.497

38 A

1134.11

6.055

2.663

5 A

188.97

5.067

2.041

37 A

1113.26

7.160

7.942

4 A

142.64

9.402

2.712

35 A

1104.91

11.750

2.041

2 A

87.33

5.089

1.709

34 A

1085.14

6.544

0.453

 

 

 

 

 

Generated: 2005-10-24 06:16:23, FOellien

2005 Computer-Chemie-Centrum, University of Erlangen-Nuremberg