Geometry & MOs

Info

ID:

159527

PubChem CID:

57288418

Reduced:

N3O3C8H8 (1)

Stoich.:

A3B3C8D8 (1)

Weight, g/mol:

228.077342

ΔHf, kcal/mol:

-39.19

Dipole, Da:

4.51

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.025962

Charge, e:

 0

Chem-info

IUPAC name:

5,5,6,6-tetrafluoro-2,4,4-trimethylhex-2-enoic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1CC(=O)O)N[N+]#N)O

DOS

IR

Vibrations