Theoretical spectral database of polycyclic aromatic hydrocarbons

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Methyl(1)pyrene (C17H12)

Molecular Formula	C17H12
Mass	216.093900 u.
InChIKey	KBSPJIWZDWBDGM-UHFFFAOYSA-N
InChI	1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3
Related Molecules

Electronic States :

Task: FREQUENCIES C17H12/0 DFT+D/B3LYP

Energy
(eV)
-655.14047

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.02995 b
0.01496 c
0.00999

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

84.87660

0.71200

A

# 2

114.63300

0.01600

A

# 3

181.73460

2.37400

A

# 4

192.24940

0.84730

A

# 5

221.63160

6.01340

A

# 6

263.77400

0.00020

A

# 7

271.88250

0.97950

A

# 8

305.49550

0.02970

A

# 9

390.45020

0.66270

A

# 10

416.94890

0.07720

A

# 11

423.80040

0.14780

A

# 12

454.86510

0.30690

A

# 13

491.75330

0.75150

A

# 14

504.26520

2.25300

A

# 15

520.44670

0.25790

A

# 16

526.86340

3.03170

A

# 17

547.43120

1.19080

A

# 18

549.21320

1.23340

A

# 19

597.07190

0.14690

A

# 20

600.43090

2.30270

A

# 21

691.42760

3.15630

A

# 22

703.14470

0.30810

A

# 23

706.06670

0.67370

A

# 24

719.16900

21.03760

A

# 25

762.28970

11.11940

A

# 26

774.73720

0.01150

A

# 27

798.23220

0.00120

A

# 28

817.44120

0.50410

A

# 29

831.30260

4.89860

A

# 30

833.47310

4.15610

A

# 31

857.42680

103.66170

A

# 32

887.82090

1.66920

A

# 33

911.41130

0.14560

A

# 34

956.52730

0.05960

A

# 35

975.11200

0.39860

A

# 36

981.42850

0.02390

A

# 37

986.79920

0.42760

A

# 38

986.82360

1.86870

A

# 39

1016.43180

2.37470

A

# 40

1053.42280

1.19790

A

# 41

1089.35520

2.97580

A

# 42

1125.81220

1.03750

A

# 43

1132.66830

2.17360

A

# 44

1174.56020

1.06010

A

# 45

1193.13970

0.00280

A

# 46

1204.21070

0.87700

A

# 47

1217.27570

12.37450

A

# 48

1243.64030

1.08040

A

# 49

1267.11090

0.57290

A

# 50

1268.73930

0.09950

A

# 51

1274.45340

4.59060

A

# 52

1350.02980

3.70570

A

# 53

1357.98680

1.61830

A

# 54

1401.00000

0.03930

A

# 55

1416.34440

1.90930

A

# 56

1419.48150

0.28050

A

# 57

1438.68490

0.08530

A

# 58

1446.24460

2.26260

A

# 59

1466.01710

4.65760

A

# 60

1486.62980

7.71660

A

# 61

1487.26750

6.90190

A

# 62

1503.54870

6.48770

A

# 63

1524.47020

7.53800

A

# 64

1546.41810

6.89400

A

# 65

1589.64400

0.20320

A

# 66

1628.54390

6.84470

A

# 67

1637.78160

2.56540

A

# 68

1652.52730

4.67070

A

# 69

1674.32890

0.61480

A

# 70

3028.90750

42.14710

A

# 71

3080.53400

14.62810

A

# 72

3117.93160

17.33880

A

# 73

3169.91860

9.50870

A

# 74

3171.44100

2.67780

A

# 75

3173.55340

0.28160

A

# 76

3176.23920

3.25550

A

# 77

3181.55940

14.94060

A

# 78

3187.45250

19.52830

A

# 79

3190.34350

36.55250

A

# 80

3199.33860

28.42800

A

# 81

3209.38450

14.39910

A