Loading...
Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Methyl(1)pyrene (C17H12)
Molecular Formula
C17H12
Mass
216.093900 u.
InChIKey
KBSPJIWZDWBDGM-UHFFFAOYSA-N
InChI
1S/C17H12/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H3
Related Molecules
FREQUENCIES C17H12/0 DFT+D/B3LYP/4-31G/AUTO
Theory Level Options
Disp= Grimme-D3
Ex+Corr= B3LYP
BasisSets= 4-31G (6D, 7F)
DensityBasis= AUTO (5D, 7F)
Exchange-Correlation
IExCor= 402
DFT= T
Ex+Corr= B3LYP
ExCW= 0
ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000
ScalE2= 1.000000 1.000000
Basis Sets
BasisSets= 4-31G (6D, 7F)
DensityBasis= AUTO (5D, 7F)
AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 2.
Electronic States :

Task: FREQUENCIES C17H12/0 DFT+D/B3LYP/4-31G/AUTO

Energy
(eV)
-654.267997

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.030030 b
0.015004 c
0.010024

Vibration Analisys

Harmonic: link
Anharmonic: None