Accuracy

dimethyl bismuth chloride   8203 Dimethyl bismuth chloride

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  8193 Bi(III)N2S2(+) (FEMWUP)C4H12N2S2Bi
  8194 Bi(III)N3S3 (FEMWOJ) (Geo)C6H18N3S3Bi
  8195 Bi(III)N3S3 (FEMWOJ)C6H18N3S3Bi
  8196 Bi(III)S4C (BENXUN) (Geo)C10H11O2S4Bi
  8197 Bi(III)S4C (BENXUN)C10H11O2S4Bi
  8198 Bi(III)S6(3+) (CLBITU) (Geo)C6H24N12S6Bi
  8199 Bi(III)S6(3+) (CLBITU)C6H24N12S6Bi
  8200 Bi(III)S6 (FEXMAW) (Geo)C6H9O3S6Bi
  8201 Bi(III)S6 (FEXMAW)C6H9O3S6Bi
  8202 Bismuth chlorideClBi
  8203 Dimethyl bismuth chloride C2H6ClBi
  8204 Dimethyl bismuth chloride (Geo)C2H6ClBi
  8205 Diethyl bismuth chlorideC4H10ClBi
  8206 Diethyl bismuth chloride (Geo)C4H10ClBi
  8207 Bi(III)N2CCl2 (EDIGED) (Geo)C11H11N2Cl2Bi
  8208 Bi(III)N2CCl2 (EDIGED)C11H11N2Cl2Bi
  8209 Bi(III)Cl3 (FAPYOK) (Geo)Cl3Bi
  8210 Bi(III)Cl3 (FAPYOK)Cl3Bi
  8211 Bismuth trichloride (Geo)Cl3Bi
  8212 Bismuth trichlorideCl3Bi
  8213 Bi(III)Cl4(-) (FERCBI10) (Geo)Cl4Bi


ΔHf: 0.8 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Dipole: 4.7 Debye,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Dimethyl bismuth chloride
 H=0.8 HR=PW91D D=4.7 DR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.39710178 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.30407977 +1   93.8441484 +1    0.0000000 +0     1     2     0
  C     2.30404149 +1   93.8422194 +1   96.1784785 +1     1     2     3
  H     1.08848370 +1  109.1760173 +1   42.8300570 +1     3     1     2
  H     1.08479848 +1  108.7819766 +1  120.2253376 +1     3     1     5
  H     1.08627898 +1  108.0949527 +1  120.6762044 +1     3     1     6
  H     1.08482019 +1  108.7849014 +1 -162.8403541 +1     4     1     2
  H     1.08844064 +1  109.2123067 +1  120.2469216 +1     4     1     8
  H     1.08628240 +1  108.0634241 +1  119.1290183 +1     4     1     9