PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

sif3n2 (cewvef)   1921 SiF3N2 (CEWVEF)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1911 CH3-SiH2F (Geo)CH5FSi
  1912 SiMe4F, anionC4H12FSi
  1913 Difluorosilylene (Geo)F2Si
  1914 Silicon difluorideF2Si
  1915 DifluorosilaneH2F2Si
  1916 SiOF2OF2Si
  1917 TrifluorosilylF3Si
  1918 Trifluorosilane (Geo)HF3Si
  1919 TrifluorosilaneHF3Si
  1920 SiF3N2 (CEWVEF) (Geo)C7H9N2F3Si
  1921 SiF3N2 (CEWVEF) C7H9N2F3Si
  1922 SiF3C (BAZGUF) (Geo)C2H5OF3Si
  1923 SiF3C (BAZGUF)C2H5OF3Si
  1924 Tetrafluorosilane (Geo)F4Si
  1925 Silicon tetrafluorideF4Si
  1926 Silicon pentafluoride, anionF5Si
  1927 Trifluorosilyldifluoroborane (Geo)BF5Si
  1928 SiF6(2-) (JIJKOC) (Geo)F6Si
  1929 SiF6(2-) (JIJKOC)F6Si
  1930 DisilaneH6Si2
  1931 Disilane (Geo)H6Si2


ΔHf: -271.5 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.
  
 PM7
SiF3N2 (CEWVEF)
 H=-271.5 HR=PW91D
 Si     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.59100612 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.60050682 +1   93.9165160 +1    0.0000000 +0     1     2     0
  N     2.03229490 +1   84.8859876 +1  176.2969434 +1     1     2     3
  N     1.80703839 +1  117.1828638 +1   81.8391297 +1     1     2     4
  C     1.35938460 +1  112.1038699 +1  122.5287260 +1     4     1     2
  C     1.39728173 +1  122.0628889 +1  179.2623141 +1     6     4     1
  C     1.39221525 +1  118.5842568 +1   -0.1585631 +1     7     6     4
  C     1.39363420 +1  119.3721747 +1    0.0741827 +1     8     7     6
  C     1.35390887 +1  128.5541446 +1  179.0275623 +1     4     1     6
  C     1.47675171 +1  116.8434038 +1  -89.3213914 +1     5     1     2
  C     1.47101516 +1  122.8495292 +1 -143.7897336 +1     5     1    11
  H     1.08733681 +1  120.3864764 +1  179.9413622 +1     7     6     8
  H     1.09139044 +1  120.2774912 +1  179.9981073 +1     8     7     9
  H     1.08873677 +1  120.7714128 +1  179.9545981 +1     9     8     7
  H     1.10416902 +1  117.9551575 +1    1.1881563 +1    10     4     1
  F     1.59471058 +1  116.3839466 +1 -163.1264630 +1     1     2     5
  H     1.10784332 +1  109.1692343 +1 -162.0651314 +1    12     5     1
  H     1.10898198 +1  111.3233584 +1  115.9995811 +1    12     5    18
  H     1.10476377 +1  114.4311190 +1  122.6075304 +1    12     5    19
  H     1.11940377 +1  112.8966859 +1 -114.0884712 +1    11     5     1
  H     1.12360200 +1  108.0237703 +1 -117.0512996 +1    11     5    21