Theoretical spectral database of polycyclic aromatic hydrocarbons

Loading...

Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/

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/6-311G**/AUTO

Energy
(eV)
-655.26121

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.03009 b
0.01503 c
0.01004

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

84.04750

0.69680

A

# 2

113.88130

0.01230

A

# 3

177.97490

1.80390

A

# 4

190.85180

1.23990

A

# 5

219.85740

6.34490

A

# 6

261.72290

0.00020

A

# 7

271.72570

0.85570

A

# 8

304.30330

0.05490

A

# 9

391.26080

0.56340

A

# 10

417.84460

0.06470

A

# 11

422.15080

0.21580

A

# 12

455.50260

0.21790

A

# 13

493.57060

0.65190

A

# 14

503.37340

2.27960

A

# 15

517.42920

0.31200

A

# 16

528.55640

2.80570

A

# 17

549.15590

1.33920

A

# 18

549.23510

1.05360

A

# 19

596.88270

0.15830

A

# 20

601.04500

2.62650

A

# 21

690.16520

2.91370

A

# 22

704.56490

0.35850

A

# 23

706.99960

0.70100

A

# 24

727.08820

22.67270

A

# 25

765.74680

11.66660

A

# 26

777.49590

0.01540

A

# 27

803.42210

0.00350

A

# 28

826.43180

2.04480

A

# 29

834.20830

5.22530

A

# 30

845.27730

0.68450

A

# 31

860.06980

92.83340

A

# 32

889.25880

1.26510

A

# 33

909.00200

0.18870

A

# 34

955.09710

0.04970

A

# 35

975.08220

0.21350

A

# 36

978.70030

0.02100

A

# 37

986.57670

1.85170

A

# 38

987.15290

0.24950

A

# 39

1018.91180

2.54160

A

# 40

1057.63770

1.71460

A

# 41

1089.45280

2.03340

A

# 42

1127.69840

1.14440

A

# 43

1133.48100

1.85250

A

# 44

1173.40270

0.91970

A

# 45

1192.99210

0.00230

A

# 46

1204.69280

0.89750

A

# 47

1217.07900

11.32820

A

# 48

1243.32550

0.92330

A

# 49

1264.21220

0.72840

A

# 50

1270.43510

0.21490

A

# 51

1274.48540

5.62780

A

# 52

1340.50050

5.71910

A

# 53

1355.70760

0.47180

A

# 54

1392.54150

0.06450

A

# 55

1412.74670

0.04360

A

# 56

1417.07490

2.39970

A

# 57

1434.99360

0.10110

A

# 58

1445.73150

2.48880

A

# 59

1464.14650

5.24300

A

# 60

1485.53690

6.34680

A

# 61

1490.37770

7.77610

A

# 62

1505.63850

8.73850

A

# 63

1520.84050

8.81320

A

# 64

1543.91090

4.91210

A

# 65

1587.84130

0.33580

A

# 66

1624.56420

6.58560

A

# 67

1633.93670

4.40870

A

# 68

1649.23150

8.25100

A

# 69

1669.59900

0.50320

A

# 70

3017.66270

40.00710

A

# 71

3064.93510

19.35630

A

# 72

3103.36770

18.57490

A

# 73

3152.44990

10.84960

A

# 74

3154.09500

3.35420

A

# 75

3156.02170

0.55040

A

# 76

3159.10630

3.89900

A

# 77

3165.13470

16.73580

A

# 78

3171.07940

21.39390

A

# 79

3174.04300

46.88250

A

# 80

3182.35700

35.38770

A

# 81

3192.67010

16.93400

A