Theoretical spectral database of polycyclic aromatic hydrocarbons

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Hexahydro(1,2,3,6,7,8)pyrene (C16H16)

Molecular Formula	C16H16
Mass	208.125201 u.
InChIKey	MBAIEZXRGAOPKH-UHFFFAOYSA-N
InChI	1S/C16H16/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h7-10H,1-6H2
Related Molecules

Electronic States :

Task: OPTIMIZE C16H16/0 DFT+D/B3LYP/6-311G**/AUTO

Energy
(eV)
-619.556002

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.032318 b
0.016501 c
0.011221

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.030600

Task: FREQUENCIES C16H16/0 DFT+D/B3LYP/6-311G**/AUTO

Energy
(eV)
-619.556002

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.032318 b
0.016501 c
0.011221

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.030600

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H16/0 DFT+D/B3LYP/6-311G**/AUTO

Energy
(eV)
-619.555981

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.032453 b
0.016480 c
0.011195

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Task: FREQUENCIES C16H16/0 DFT+D/B3LYP/6-311G**/AUTO

Energy
(eV)
-619.555981

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-311G**

Rotational Constants
(cm-1)

a
0.032453 b
0.016480 c
0.011194

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H16/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-619.531886

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.032308 b
0.016412 c
0.011148

Task: FREQUENCIES C16H16/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-619.531886

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.032308 b
0.016412 c
0.011148

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H16/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-619.531881

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.032183 b
0.016430 c
0.011172

Task: FREQUENCIES C16H16/0 DFT+D/B3LYP/D95V**

Energy
(eV)
-619.531881

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.032183 b
0.016430 c
0.011172

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H16/0 DFT+D/B3LYP/CUSTOM/AUTO

Energy
(eV)
-619.440422

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.032177 b
0.016434 c
0.011173

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.044400

Task: OPTIMIZE C16H16/0 DFT+D/B3LYP/CUSTOM/AUTO

Energy
(eV)
-619.440400

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.032310 b
0.016413 c
0.011147

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Task: FREQUENCIES C16H16/0 DFT+D/B3LYP

Energy
(eV)
-619.440353

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.032177 b
0.016434 c
0.011173

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.044300

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: FREQUENCIES C16H16/0 DFT+D/B3LYP

Energy
(eV)
-619.440331

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.032310 b
0.016413 c
0.011147

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H16/0 DFT+D/B3LYP/4-31G/AUTO

Energy
(eV)
-618.612255

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.032181 b
0.016484 c
0.011202

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.047600

Task: FREQUENCIES C16H16/0 DFT+D/B3LYP/4-31G/AUTO

Energy
(eV)
-618.612255

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.032181 b
0.016484 c
0.011202

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.047600

Vibration Analisys

Harmonic: link
Anharmonic: None

Task: OPTIMIZE C16H16/0 DFT+D/B3LYP/4-31G/AUTO

Energy
(eV)
-618.612226

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.032323 b
0.016461 c
0.011174

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Task: FREQUENCIES C16H16/0 DFT+D/B3LYP/4-31G/AUTO

Energy
(eV)
-618.612226

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.032323 b
0.016461 c
0.011174

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None