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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Benzo[a]anthracene- (C18H12-)
Molecular Formula
C18H12-
Mass
228.093900 u.
InChIKey
HATHPVSHTRBMIY-UHFFFAOYSA-N
InChI
1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H/q-1
Related Molecules
Electronic States :




 
States found : 2

Task: OPTIMIZE C18H12-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-693.344236

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.038835 b
0.008418 c
0.006918

Task: FREQUENCIES C18H12-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-693.344236

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.038835 b
0.008417 c
0.006918

Vibration Analisys

Harmonic: link
Anharmonic: None