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

si(sime3)4 (gufmoj)   1939 Si(SiMe3)4 (GUFMOJ)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1929 SiF6(2-) (JIJKOC)F6Si
  1930 DisilaneH6Si2
  1931 Disilane (Geo)H6Si2
  1932 HexamethyldisilaneC6H18Si2
  1933 HexamethyldisilazaneC6H19NSi2
  1934 HexamethyldisiloxaneC6H18OSi2
  1935 H6Si2O7H6O7Si2
  1936 TrisilaneH8Si3
  1937 Cyclopentasilane (Geo)H10Si5
  1938 Si(SiMe3)4 (GUFMOJ) (Geo)C12H36Si5
  1939 Si(SiMe3)4 (GUFMOJ) C12H36Si5
  1940 Phosphorus, cationP
  1941 Phosphorus, atomP
  1942 PhosphinideneHP
  1943 PhosphinoH2P
  1944 Phosphine cationH3P
  1945 Phosphine (Geo)H3P
  1946 PhosphineH3P
  1947 PH4(+)H4P
  1948 Carbon monophosphideCP
  1949 Carbon phosphide (Geo)CP


ΔHf: -159.4 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.
  
 PULAY PM7
Si(SiMe3)4 (GUFMOJ)
 H=-159.4 HR=PW91D
 Si     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Si     2.26639692 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Si     2.26640942 +1  109.4916604 +1    0.0000000 +0     1     2     0
  C     1.88182562 +1  112.0013651 +1   48.3560847 +1     2     1     3
  C     1.88180315 +1  112.0137946 +1   48.4432306 +1     3     1     2
  C     1.88187118 +1  112.0089508 +1  119.9981586 +1     3     1     5
  C     1.88188450 +1  111.9682325 +1  120.0180530 +1     3     1     6
  C     1.88186909 +1  112.0127574 +1  120.0093548 +1     2     1     4
  C     1.88189692 +1  111.9675237 +1  119.9760498 +1     2     1     8
 Si     2.26657021 +1  109.4471858 +1 -120.0091452 +1     1     2     3
  C     1.88182004 +1  111.9954075 +1   48.4340553 +1    10     1     2
  C     1.88182453 +1  112.0202945 +1  119.9826257 +1    10     1    11
  C     1.88182953 +1  111.9807364 +1  119.9926696 +1    10     1    12
 Si     2.26638631 +1  109.4920575 +1 -119.9988639 +1     1     2    10
  C     1.88179615 +1  112.0142549 +1   48.4527066 +1    14     1     2
  C     1.88180725 +1  112.0379003 +1  120.0033794 +1    14     1    15
  C     1.88192173 +1  111.9797065 +1  120.0189672 +1    14     1    16
  H     1.10530790 +1  109.5692731 +1  172.7804219 +1     4     2     1
  H     1.10378468 +1  112.6067037 +1  118.7160828 +1     4     2    18
  H     1.10372724 +1  113.1085909 +1  122.0529207 +1     4     2    19
  H     1.10373445 +1  112.6607216 +1  -68.0506945 +1     5     3     1
  H     1.10528448 +1  109.5540397 +1 -118.8325234 +1     5     3    21
  H     1.10379755 +1  113.0750164 +1 -119.1647482 +1     5     3    22
  H     1.10529380 +1  109.5720596 +1  172.5578282 +1     6     3     1
  H     1.10373677 +1  112.6056034 +1  118.7278371 +1     6     3    24
  H     1.10374023 +1  113.1179014 +1  122.0458561 +1     6     3    25
  H     1.10376410 +1  113.1385596 +1   53.3408676 +1     7     3     1
  H     1.10536668 +1  109.5226490 +1  119.1538979 +1     7     3    27
  H     1.10367924 +1  112.6162865 +1  118.7559480 +1     7     3    28
  H     1.10530503 +1  109.5607269 +1  172.8763979 +1     8     2     1
  H     1.10372398 +1  112.6412245 +1  118.7350398 +1     8     2    30
  H     1.10372192 +1  113.0915527 +1  122.0527628 +1     8     2    31
  H     1.10534745 +1  109.5555976 +1  172.7725843 +1     9     2     1
  H     1.10368779 +1  113.1339171 +1 -119.2169763 +1     9     2    33
  H     1.10374545 +1  112.5989249 +1 -122.0769103 +1     9     2    34
  H     1.10376240 +1  113.1141192 +1   53.6982535 +1    11    10     1
  H     1.10537360 +1  109.5209590 +1  119.1341454 +1    11    10    36
  H     1.10369102 +1  112.6474062 +1  118.7546480 +1    11    10    37
  H     1.10370717 +1  112.6656668 +1  -67.9282520 +1    12    10     1
  H     1.10381256 +1  113.0475446 +1  121.9924843 +1    12    10    39
  H     1.10524249 +1  109.5819092 +1  119.1561711 +1    12    10    40
  H     1.10375120 +1  113.1140135 +1   53.7240320 +1    13    10     1
  H     1.10539289 +1  109.5205675 +1  119.1254123 +1    13    10    42
  H     1.10361082 +1  112.6575469 +1  118.7637532 +1    13    10    43
  H     1.10369677 +1  112.6880556 +1  -67.6353203 +1    15    14     1
  H     1.10524636 +1  109.5570953 +1 -118.8450191 +1    15    14    45
  H     1.10383382 +1  113.0520674 +1 -119.1568334 +1    15    14    46
  H     1.10368329 +1  112.6663753 +1  -67.8623876 +1    16    14     1
  H     1.10384801 +1  113.0533915 +1  122.0044699 +1    16    14    48
  H     1.10523057 +1  109.5735222 +1  119.1600995 +1    16    14    49
  H     1.10378359 +1  113.1023099 +1   53.5557025 +1    17    14     1
  H     1.10365963 +1  112.6431928 +1 -122.1127306 +1    17    14    51
  H     1.10532234 +1  109.5393419 +1 -118.7440400 +1    17    14    52