Loading...
Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Phenanthrene (C14H10)
Molecular Formula
C14H10
Mass
178.078250 u.
InChIKey
YNPNZTXNASCQKK-UHFFFAOYSA-N
InChI
1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H
Related Molecules
Electronic States :




 
States found : 2

Task: FREQUENCIES C14H10/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-539.654599

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.053574 b
0.018322 c
0.013653

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C14H10/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-539.654599

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.053574 b
0.018322 c
0.013653