PM7 Accuracy

tetraisobutylsuccinonitrile    681 Tetraisobutylsuccinonitrile

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

   

    #  Species Formula
   671 cis-AzobenzeneC12H10N2
   672 Diphenyl diazeneC12H10N2
   673 4,4'-Dimethyl-2,2'-bipyridineC12H12N2
   674 1,(1-Piperidinyl) cyclohexanecarbonitrileC12H20N2
   675 Li(I)(Cp)N2 (SIJNII) (Geo)H23LiC12N2
   676 Li(I)(Cp)N2 (SIJNII)H23LiC12N2
   677 a-Phenyl-1-piperidineacetonitrileC13H16N2
   678 Li(I)N2C5 (FAGCAR) (Geo)H25LiC14N2
   679 Li(I)N2C5 (FAGCAR)H25LiC14N2
   680 2,2'-BiquinolineC18H12N2
   681 Tetraisobutylsuccinonitrile C20H36N2
   682 AzideN3
   683 Azide (Geo)N3
   684 Hydrazoic acidHN3
   685 BorazoleH6B3N3
   686 Borazole (Geo)H6B3N3
   687 Methyl AzideCH3N3
   688 1,3,5-TriazineC3H3N3
   689 s-Triazine (Geo)C3H3N3
   690 EthylenetricarbonitrileHC5N3
   691 1,1,1-EthanetricarbonitrileC5H3N3


DHf: -26.7 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
Tetraisobutylsuccinonitrile
 H=-26.7 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53609406  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.54295693  1  108.7359125  1    0.0000000  0     2     1     0
  C     1.55012299  1  115.9140967  1  157.5519302  1     3     2     1
  C     1.45501474  1  109.0172606  1   72.9134483  1     4     3     2
  C     1.60172383  1  109.7937960  1  115.9766448  1     4     3     5
  C     1.45498846  1  106.1984764  1   67.0202490  1     6     4     3
  C     1.55043290  1  109.6848648  1 -117.6824513  1     6     4     7
  C     1.54261907  1  116.0536372  1 -170.8268646  1     8     6     4
  C     1.53073311  1  111.8224523  1  -80.2232128  1     9     8     6
  C     1.53616335  1  108.6550286  1 -120.9160120  1     9     8    10
  C     1.53076239  1  109.4960926  1 -122.3689475  1     2     1     3
  C     1.54947352  1  110.7848006  1  120.0126233  1     4     3     6
  C     1.54198284  1  115.3181554  1   97.2813854  1    13     4     3
  C     1.53309614  1  110.9358835  1   90.4716573  1    14    13     4
  C     1.53442881  1  109.5118000  1  120.9536586  1    14    13    15
  C     1.54905898  1  108.6896858  1 -121.2864208  1     6     4     8
  C     1.54229477  1  115.2670918  1 -142.5468908  1    17     6     4
  C     1.53475938  1  109.4570091  1 -148.5028156  1    18    17     6
  C     1.53309532  1  110.9076138  1 -120.8683479  1    18    17    19
  N     1.15730508  1  142.8757993  1 -176.6071645  1     5     3     4
  N     1.15734717  1  139.4981242  1  178.1905082  1     7     4     6
  H     1.09506697  1  111.6018901  1   59.5163702  1     1     2     3
  H     1.09555565  1  111.5528133  1 -120.6452921  1     1     2    23
  H     1.09545908  1  111.0764572  1 -119.6280948  1     1     2    24
  H     1.11612962  1  108.1257223  1 -118.4112802  1     2     1    12
  H     1.10786223  1  108.2126429  1  123.9162312  1     3     2     4
  H     1.11054215  1  108.4705492  1  114.2380339  1     3     2    27
  H     1.11061202  1  108.1424744  1  121.9848950  1     8     6     9
  H     1.10822057  1  109.7966018  1  114.9493568  1     8     6    29
  H     1.11618784  1  109.8036086  1 -118.0952720  1     9     8    11
  H     1.09587400  1  111.1384217  1 -176.2410021  1    10     9     8
  H     1.09551539  1  111.8072509  1  119.8956193  1    10     9    32
  H     1.09537278  1  112.1506457  1  120.5620205  1    10     9    33
  H     1.09509219  1  111.6106147  1   59.4150668  1    11     9     8
  H     1.09551139  1  111.0861349  1  119.7447314  1    11     9    35
  H     1.09551979  1  111.5795971  1  119.6173532  1    11     9    36
  H     1.09541358  1  111.8687540  1   63.7826811  1    12     2     1
  H     1.09544347  1  112.1071286  1  120.6372217  1    12     2    38
  H     1.09596186  1  111.1117635  1  119.4953022  1    12     2    39
  H     1.11063930  1  108.2830871  1 -123.3977848  1    13     4    14
  H     1.10966785  1  110.6936169  1 -113.1130676  1    13     4    41
  H     1.11777186  1  109.7506585  1  118.8700586  1    14    13    16
  H     1.09487752  1  111.8118794  1   60.5709541  1    15    14    13
  H     1.09574549  1  111.8820692  1 -121.0483278  1    15    14    44
  H     1.09649024  1  110.9516672  1 -119.1355078  1    15    14    45
  H     1.09527648  1  111.7318953  1   61.6187303  1    16    14    13
  H     1.09567626  1  111.5386724  1 -120.6136560  1    16    14    47
  H     1.09587187  1  111.0660110  1 -119.7183486  1    16    14    48
  H     1.10960067  1  110.6514577  1  123.4074523  1    17     6    18
  H     1.11044628  1  108.3488412  1  113.1812080  1    17     6    50
  H     1.11737861  1  109.7927882  1 -120.2508836  1    18    17    20
  H     1.09558050  1  111.5195631  1  -59.1430392  1    19    18    17
  H     1.09524564  1  111.7134448  1  120.6458689  1    19    18    53
  H     1.09586640  1  111.0479527  1  119.6608182  1    19    18    54
  H     1.09575722  1  111.8341259  1  -60.4736128  1    20    18    17
  H     1.09483353  1  111.7967762  1  121.0976599  1    20    18    56
  H     1.09649827  1  111.0075816  1  119.8023315  1    20    18    57