Accuracy

1,1,1-trichloroethane   2565 1,1,1-Trichloroethane

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

    

    #  Species Formula
  2555 ClSSCl (Geo)S2Cl2
  2556 Cl3(-)Cl3
  2557 Lithium chloride, trimer (guessed) (Geo)Li3Cl3
  2558 Lithium chloride, trimerLi3Cl3
  2559 Boron trichloride (Geo)BCl3
  2560 Boron trichlorideBCl3
  2561 TrichloromethylCCl3
  2562 Chloroform (Geo)HCCl3
  2563 ChloroformHCCl3
  2564 TrichloroethyleneHC2Cl3
  2565 1,1,1-Trichloroethane C2H3Cl3
  2566 1,2,2-TrichloroethaneC2H3Cl3
  2567 1,2,3-TrichlorobenzeneC6H3Cl3
  2568 1,2,4-TrichlorobenzeneC6H3Cl3
  2569 1,3,5-TrichlorobenzeneC6H3Cl3
  2570 Be(II)Cl3N(-) (FASQUM) (Geo)H7BeC2NCl3
  2571 Be(II)Cl3N(-) (FASQUM)H7BeC2NCl3
  2572 B3N3Cl3H3H3B3N3Cl3
  2573 TrichloroacetaldehydeHC2OCl3
  2574 B3O3Cl3B3O3Cl3
  2575 Trichlorofluoromethane (Geo)CFCl3


ΔHf: -35.5 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 SYMMETRY PM7
1,1,1-Trichloroethane
 H=-35.5 HR=C&P1970 S=77.22 CP=22.3
 
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.49228233 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     1.76790956 +1  110.9765865 +1    0.0000000 +0     2     1     0
 Cl     1.76790956 +0  110.9765865 +0  120.0000000 +0     2     1     3
 Cl     1.76790956 +0  110.9765865 +0 -120.0000000 +0     2     1     3
  H     1.10563263 +1  112.5010842 +1   60.0000000 +0     1     2     3
  H     1.10563263 +0  112.5010842 +0  180.0000000 +0     1     2     3
  H     1.10563263 +0  112.5010842 +0  -60.0000000 +0     1     2     3
 
   3  1    4    5
   6  1    7    8
   3  2    4    5
   6  2    7    8