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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
Electronic States :




 
States found : 8

Task: OPTIMIZE C17H12/0 DFT+D/B3LYP/6-311G**/AUTO

Energy
(eV)
-655.261206

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.030091 b
0.015032 c
0.010043

Task: FREQUENCIES C17H12/0 DFT+D/B3LYP/6-311G**/AUTO

Energy
(eV)
-655.261206

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.030090 b
0.015032 c
0.010043

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C17H12/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-655.234713

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.029895 b
0.014952 c
0.009986

Task: FREQUENCIES C17H12/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-655.234713

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.029895 b
0.014952 c
0.009986

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C17H12/0 DFT+D/B3LYP/CUSTOM/AUTO

Energy
(eV)
-655.140466

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.029945 b
0.014956 c
0.009993

Task: FREQUENCIES C17H12/0 DFT+D/B3LYP

Energy
(eV)
-655.140466

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.029945 b
0.014956 c
0.009993

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE 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

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