Geometry & MOs

Info

ID:	232359
PubChem CID:	87576065
Reduced:	BaTiC2O3H4 (1)
Stoich.:	ABC2D3E4 (1)
Weight, g/mol:	321.126598
ΔH_f, kcal/mol:	-247.8
Dipole, Da:	10.21
IP(EA), eV:	-7.52(-2.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

acetonitrile;1,2-diisocyano-3,4-diphenylbenzene

Drug info:

PubChemData

Smile

C(C(=O)O)O.[Ti].[Ba]

DOS

IR

Vibrations