PM7 Accuracy

fluoroethane   1503 Fluoroethane

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

   

    #  Species Formula
  1493 Fluoromethylene (Geo)HCF
  1494 Fluoromethyl, cationCH2F
  1495 Fluoromethyl, radicalCH2F
  1496 Fluoromethane (Geo)CH3F
  1497 FluoromethaneCH3F
  1498 Fluoroacetylene (Geo)HC2F
  1499 FluoroacetyleneHC2F
  1500 Fluoroethylene (Geo)C2H3F
  1501 FluoroethyleneC2H3F
  1502 CH3CHF, cationC2H4F
  1503 Fluoroethane C2H5F
  1504 Fluoroallene (Geo)C3H3F
  1505 2-FluoropropaneC3H7F
  1506 FluorobenzeneC6H5F
  1507 FluorocyclohexaneC6H11F
  1508 1-FluorononaneC9H19F
  1509 Cyanogen fluorideCNF
  1510 Cyanogen fluoride (Geo)CNF
  1511 Fluorine oxideOF
  1512 Hypofluorous acidHOF
  1513 Lithium hypofluoriteLiOF


DHf: -62.9 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.0 Debye,     REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
I.P.: 12.4 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
Fluoroethane
 I=12.43 IR=LLNBS82 D=1.96 H=-62.9 DR=MCC1963 HR=C&P1970 S=63.21 CP=14.00
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52547651  1    0.0000000  0    0.0000000  0     1     0     0
  F     1.36146199  1  108.9809259  1    0.0000000  0     2     1     0
  H     1.11531406  1  111.5077787  1  119.3891919  1     2     1     3
  H     1.11531175  1  111.4976322  1 -119.3753537  1     2     1     3
  H     1.09796644  1  111.8559969  1   60.0455567  1     1     2     3
  H     1.09588618  1  110.9960620  1 -179.9365395  1     1     2     3
  H     1.09798555  1  111.8644578  1  -59.9104066  1     1     2     3