PM7 Accuracy

trifluoromethylisocyanide   1599 Trifluoromethylisocyanide

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    #  Species Formula
  1589 CF3CH2, cationC2H2F3
  1590 CH2F.CF2, cationC2H2F3
  1591 CF3CH2.C2H2F3
  1592 1,1,1-TrifluoroethaneC2H3F3
  1593 (Trifluoromethyl)-benzeneC7H5F3
  1594 TrifluoromethylbenzeneC7H5F3
  1595 Nitrogen trifluoride (Geo)NF3
  1596 Nitrogen trifluorideNF3
  1597 Trifluoroacetonitrile (Geo)C2NF3
  1598 TrifluoroacetonitrileC2NF3
  1599 Trifluoromethylisocyanide C2NF3
  1600 Trimethyamine-Boron trifluorideH9BC3NF3
  1601 BF3OH, anion (Geo)HBOF3
  1602 (CH3)2O-BF3H6BC2OF3
  1603 (CH3CH2)2O-BF3H10BC4OF3
  1604 F3NONOF3
  1605 Trifluoroacetic acidHC2O2F3
  1606 B3O3F3B3O3F3
  1607 Be(II)F4(2-) (KIPPEE) (Geo)BeF4
  1608 Be(II)F4(2-) (KIPPEE)BeF4
  1609 Fluoroboric acid anion (Geo)BF4


DHf: -99.7 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Trifluoromethylisocyanide
 H=-99.7 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  N     1.40277866  1    0.0000000  0    0.0000000  0     1     0     0
  F     1.33120724  1  112.7948439  1    0.0000000  0     1     2     0
  F     1.33119691  1  112.7883576  1 -120.0231747  1     1     2     3
  F     1.33120933  1  112.7723829  1  119.9878180  1     1     2     3
  C     1.19206801  1  179.9990155  1  -10.8576009  1     2     1     3