Acenaphthylene (C12H8)

General Molecule Info

Charge: 1

Inchi:1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H/q+1

Electronic States

Energy
(eV)

-460.74502

Description
S1

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants

a
(cm-1)

0.05226
b
(cm-1)

0.03846
c
(cm-1)

0.02216

Dipole Moments

mu_x
(Debye)

0.00000
mu_y
(Debye)

0.00000
mu_z
(Debye)

0.65729

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

1094.34500

IR Intesity
(km/mol)

3.24100

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

0.27700

Eigenvectors

#

X

Y

Z

1

0.00000

0.00000

-0.06231

2

0.00000

0.00000

-0.07233

3

-0.00609

0.00000

0.00484

4

0.00609

0.00000

0.00484

5

-0.03427

0.00000

0.10557

6

0.03427

0.00000

0.10557

7

0.02223

0.00000

-0.08482

8

-0.02223

0.00000

-0.08482

9

0.03575

0.00000

0.01874

10

-0.03575

0.00000

0.01874

11

-0.00753

0.00000

0.03152

12

0.00753

0.00000

0.03152

13

-0.26121

0.00000

0.13214

14

0.26121

0.00000

0.13214

15

-0.07255

0.00000

-0.25302

16

0.07256

0.00000

-0.25302

17

0.07869

0.00000

-0.04725

18

-0.07869

0.00000

-0.04725

19

-0.05623

0.00000

0.06676

20

0.05623

0.00000

0.06676

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Theoretical spectral database of polycyclic aromatic hydrocarbons