Geometry & MOs

Info

ID:	231475
PubChem CID:	87573832
Reduced:	ZrCl2H17C21 (1)
Stoich.:	AB2C17D21 (1)
Weight, g/mol:	130.026609
ΔH_f, kcal/mol:	176.62
Dipole, Da:	11.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.543165
Charge, e:	0

Chem-info

IUPAC name:

3-(hydroxymethyl)oxolane-2,5-dione

Drug info:

PubChemData

Smile

CC(=C1C=CC(=[C-]1)C2C3=CC=CC=C3C4=CC=CC=C24)C.[Cl-].[Cl-].[Zr+3]

DOS

IR

Vibrations