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/D95V**

Energy
(eV)
-655.23471

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.02990 b
0.01495 c
0.00999

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

87.82750

0.87010

A

# 2

117.57180

0.02810

A

# 3

168.10960

1.37090

A

# 4

194.78280

1.92770

A

# 5

223.59990

7.27650

A

# 6

263.58340

0.85170

A

# 7

268.07950

0.00000

A

# 8

308.56720

0.02710

A

# 9

386.81120

0.59950

A

# 10

413.57940

0.05440

A

# 11

427.27520

0.16090

A

# 12

449.52670

0.18490

A

# 13

485.70980

0.60350

A

# 14

504.83160

1.77420

A

# 15

521.10830

0.43840

A

# 16

521.58390

2.80310

A

# 17

540.30180

1.02880

A

# 18

558.29870

0.94360

A

# 19

598.96800

0.20220

A

# 20

608.86510

2.36420

A

# 21

700.85540

0.05170

A

# 22

703.49070

0.82780

A

# 23

704.62030

2.53860

A

# 24

740.58080

26.84390

A

# 25

771.47310

13.84580

A

# 26

772.91840

0.03690

A

# 27

813.33330

0.33820

A

# 28

828.44780

6.28480

A

# 29

837.79100

0.93190

A

# 30

868.25350

0.00000

A

# 31

877.14890

120.17880

A

# 32

889.88350

1.98410

A

# 33

915.60630

0.36900

A

# 34

961.25270

0.35250

A

# 35

979.31250

0.76860

A

# 36

988.54860

0.43760

A

# 37

989.66280

1.48320

A

# 38

991.34680

0.79640

A

# 39

1013.90390

3.08470

A

# 40

1054.75510

2.90390

A

# 41

1085.82790

3.50670

A

# 42

1124.39080

3.25920

A

# 43

1130.26770

1.67920

A

# 44

1165.72880

1.56580

A

# 45

1182.64900

0.13790

A

# 46

1195.65550

1.00200

A

# 47

1207.21100

17.07670

A

# 48

1244.27670

0.03220

A

# 49

1265.59460

1.19160

A

# 50

1271.75710

2.93010

A

# 51

1274.30330

2.58300

A

# 52

1355.96940

2.11610

A

# 53

1363.45670

2.31010

A

# 54

1409.16780

0.69160

A

# 55

1416.67430

3.18530

A

# 56

1431.67760

0.00450

A

# 57

1439.30290

0.68200

A

# 58

1449.97560

1.50540

A

# 59

1467.39080

5.18640

A

# 60

1487.55090

10.37660

A

# 61

1494.10460

14.63580

A

# 62

1501.24800

2.86920

A

# 63

1527.76350

5.60540

A

# 64

1549.59500

7.43720

A

# 65

1593.46410

0.10430

A

# 66

1636.58330

7.55110

A

# 67

1644.87340

2.06770

A

# 68

1655.48160

6.24680

A

# 69

1679.92180

0.96960

A

# 70

3041.44610

34.61470

A

# 71

3101.38810

16.00840

A

# 72

3137.82190

16.20350

A

# 73

3178.14200

9.08040

A

# 74

3179.92540

1.58350

A

# 75

3181.37690

0.57810

A

# 76

3185.24970

2.11250

A

# 77

3190.56120

11.25310

A

# 78

3196.64880

15.52980

A

# 79

3200.00200

33.54250

A

# 80

3206.92270

26.11360

A

# 81

3217.79420

14.24220

A