Jan 7, 2018

64-17-5 Ethanol

mopac_ethanol mopac_64-17-5

  • CAS RN:64-17-5
  • InChI:InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
  • SMILES:CCO
  • Formula:C2H6O
  • Chemical Names:Ethanol
  • Compound CID:702

    mopac_ethanol mopac_64-17-5

      MOLECULAR POINT GROUP

       CS  
      

      EIGENVALUES

       -33.6 -28.4 -21.7 -17.5 -15.9 -13.9 -12.9 -12.7
       -11.5 -10.8   2.1   3.0   3.0   3.3   4.1   4.3
         5.0   5.7 (MINDO/3 EF)
      

      HEAT OF FORMATION

       -64.3 KCAL (MINDO/3 EF)
      
      MINDO/3
      
      
      O 0.000000 1 0.000000 1 0.000000 1 0 0 0
      C 1.396000 1 0.000000 1 0.000000 1 1 0 0
      C 1.539076 1 110.373045 1 0.000000 1 2 1 0
      H 1.124116 1 110.931935 1 238.582334 1 2 1 3
      H 1.124192 1 110.941368 1 121.449485 1 2 1 3
      H 1.109330 1 109.221089 1 180.191444 1 3 2 1
      H 1.108098 1 111.870376 1 60.929710 1 3 2 1
      H 1.108190 1 111.998646 1 299.465516 1 3 2 1
      H 0.946506 1 111.006651 1 179.974377 1 1 2 3