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Ovalene (C32H14)
Molecular Formula
C32H14
Mass
398.109550 u.
InChIKey
LSQODMMMSXHVCN-UHFFFAOYSA-N
InChI
1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H
Related Molecules
FREQUENCIES C32H14/0 DFT/B3LYP/4-31G
Theory Level Options
Ex+Corr= B3LYP
BasisSets= 4-31G
Exchange-Correlation
Hartree-Fock(Exact)Exchange= 0.2
SlaterExchangeFunctional(local)= 0.8
Becke1988ExchangeFunctional(non-local)= 0.72
Lee-Yang-ParrCorrelationFunctional= 0.81
VWNIRPACorrelationFunctional(local)= 0.19
Basis Sets
BasisSets= 4-31G
[('*', '4-31g', 'on', 'all', 'atoms')] Detailed basis set in the database file.
Electronic States :

Task: FREQUENCIES C32H14/0 DFT/B3LYP/4-31G

Energy
(eV)
-1226.413999

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Rotational Constants
(cm-1)

a
0.007949 b
0.004909 c
0.003035

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None