Loading...
Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Hexahydro(1,2,3,6,7,8)pyrene (C16H16)
Molecular Formula
C16H16
Mass
208.125201 u.
InChIKey
MBAIEZXRGAOPKH-UHFFFAOYSA-N
InChI
1S/C16H16/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h7-10H,1-6H2
Related Molecules
Electronic States :

Task: FREQUENCIES C16H16/0 DFT+D/B3LYP/6-311G**/AUTO

Energy
(eV)
-619.555981

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.032453 b
0.016480 c
0.011194

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

6-311G**

2

Carbon(C, 6, 12)

6-311G**

3

Carbon(C, 6, 12)

6-311G**

4

Carbon(C, 6, 12)

6-311G**

5

Carbon(C, 6, 12)

6-311G**

6

Carbon(C, 6, 12)

6-311G**

7

Carbon(C, 6, 12)

6-311G**

8

Carbon(C, 6, 12)

6-311G**

9

Carbon(C, 6, 12)

6-311G**

10

Carbon(C, 6, 12)

6-311G**

11

Carbon(C, 6, 12)

6-311G**

12

Carbon(C, 6, 12)

6-311G**

13

Carbon(C, 6, 12)

6-311G**

14

Carbon(C, 6, 12)

6-311G**

15

Carbon(C, 6, 12)

6-311G**

16

Carbon(C, 6, 12)

6-311G**

17

Hydrogen(H, 1, 1)

6-311G**

18

Hydrogen(H, 1, 1)

6-311G**

19

Hydrogen(H, 1, 1)

6-311G**

20

Hydrogen(H, 1, 1)

6-311G**

21

Hydrogen(H, 1, 1)

6-311G**

22

Hydrogen(H, 1, 1)

6-311G**

23

Hydrogen(H, 1, 1)

6-311G**

24

Hydrogen(H, 1, 1)

6-311G**

25

Hydrogen(H, 1, 1)

6-311G**

26

Hydrogen(H, 1, 1)

6-311G**

27

Hydrogen(H, 1, 1)

6-311G**

28

Hydrogen(H, 1, 1)

6-311G**

29

Hydrogen(H, 1, 1)

6-311G**

30

Hydrogen(H, 1, 1)

6-311G**

31

Hydrogen(H, 1, 1)

6-311G**

32

Hydrogen(H, 1, 1)

6-311G**