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Dihydro(4,5)pyrene (C16H12)
Molecular Formula
C16H12
Mass
204.093900 u.
InChIKey
WPCIUCNVWJNRCD-UHFFFAOYSA-N
InChI
1S/C16H12/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-7,9H,8,10H2
Related Molecules
Electronic States :

Task: FREQUENCIES C16H12/0 DFT+D/B3LYP/6-311G**/AUTO

Energy
(eV)
-617.136618

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.032336 b
0.018308 c
0.011824

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.540600

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**