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/4-31G/AUTO

Energy
(eV)
-654.26800

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.03003 b
0.01500 c
0.01002

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

87.23740

0.56540

A

# 2

118.43800

0.01790

A

# 3

183.15830

1.59330

A

# 4

196.14000

1.19020

A

# 5

225.22090

4.23810

A

# 6

269.20470

0.00000

A

# 7

277.80830

0.76360

A

# 8

311.88160

0.07540

A

# 9

400.85760

0.52490

A

# 10

429.43520

0.06980

A

# 11

432.53380

0.19540

A

# 12

468.42960

0.19610

A

# 13

507.34520

0.55030

A

# 14

515.21200

1.90790

A

# 15

529.99560

0.26290

A

# 16

544.04640

2.68320

A

# 17

560.73070

1.16420

A

# 18

566.36830

1.04580

A

# 19

604.93110

0.19330

A

# 20

617.57360

1.69190

A

# 21

710.38110

2.28020

A

# 22

722.80110

1.00890

A

# 23

724.84950

0.17900

A

# 24

742.43810

17.75620

A

# 25

786.76200

7.38020

A

# 26

799.73940

0.03000

A

# 27

824.96620

0.03060

A

# 28

847.82440

2.31330

A

# 29

855.40440

4.49060

A

# 30

864.96310

2.92620

A

# 31

885.70220

103.89540

A

# 32

908.52290

0.46400

A

# 33

939.94350

0.14850

A

# 34

989.72040

0.37770

A

# 35

1003.80350

1.48350

A

# 36

1010.38590

0.54420

A

# 37

1014.83010

0.13850

A

# 38

1024.04960

0.70860

A

# 39

1049.46480

1.88120

A

# 40

1099.36000

3.74620

A

# 41

1112.84760

1.23060

A

# 42

1155.04200

0.89200

A

# 43

1161.50300

1.39330

A

# 44

1211.21300

0.65160

A

# 45

1227.46720

0.16370

A

# 46

1235.88190

2.18090

A

# 47

1250.25050

8.10110

A

# 48

1271.76470

0.83080

A

# 49

1297.47920

1.30470

A

# 50

1307.89360

2.11140

A

# 51

1311.32220

3.35790

A

# 52

1373.40910

6.14620

A

# 53

1387.00520

0.30980

A

# 54

1416.42110

0.11110

A

# 55

1434.97600

0.07700

A

# 56

1460.59640

2.11900

A

# 57

1470.18840

1.37090

A

# 58

1485.45250

1.72290

A

# 59

1493.96450

8.18770

A

# 60

1510.67560

0.74110

A

# 61

1541.80510

7.99470

A

# 62

1545.99290

10.39520

A

# 63

1552.53300

10.57980

A

# 64

1569.28570

2.58290

A

# 65

1610.99380

0.64310

A

# 66

1640.25440

4.29500

A

# 67

1652.42200

6.40170

A

# 68

1670.00200

9.59930

A

# 69

1687.88040

0.39150

A

# 70

3026.87740

40.84250

A

# 71

3079.70300

23.23140

A

# 72

3119.04710

20.44140

A

# 73

3172.64250

5.74520

A

# 74

3174.70360

9.22570

A

# 75

3176.42730

0.88350

A

# 76

3179.01860

4.77760

A

# 77

3185.84260

20.70170

A

# 78

3194.67080

27.67350

A

# 79

3197.27780

63.12860

A

# 80

3207.55940

49.50020

A

# 81

3216.81640

23.76110

A