Accuracy

dioctylamine    583 Dioctylamine

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

   

    #  Species Formula
   573 2-n-Butyl-2-methylhexanenitrileC12H23N
   574 6,7-BenzoquinolineC13H9N
   575 a-BenzoquinolineC13H9N
   576 AcridineC13H9N
   577 Benzo[f]quinolineC13H9N
   578 PhenanthridineC13H9N
   579 N-MethylcarbazoleC13H11N
   580 1,2,3,4-Tetrahydro-N-methylcarbazoleC13H15N
   581 9-Ethyl-9H-carbazoleC14H13N
   582 TetradecanenitrileC14H27N
   583 Dioctylamine C16H35N
   584 TriphenylamineC18H15N
   585 TrioctylamineC24H51N
   586 Nitrogen (Geo)N2
   587 NitrogenN2
   588 DiazeneH2N2
   589 HydrazineH4N2
   590 BH3-NH3, dimer (Geo)H12B2N2
   591 DiazomethaneCH2N2
   592 N=N-CH2-CH2N2
   593 MethylhydrazineCH6N2


ΔHf: -76.5 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
Dioctylamine
 H=-76.53 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52909057 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53452880 +1  110.8527032 +1    0.0000000 +0     2     1     0
  C     1.53395239 +1  110.7700565 +1  179.7904477 +1     3     2     1
  C     1.53404951 +1  110.6605360 +1  179.9848625 +1     4     3     2
  C     1.53433569 +1  110.6480835 +1  179.7113694 +1     5     4     3
  C     1.53200759 +1  110.5367433 +1  179.7235774 +1     6     5     4
  C     1.53862304 +1  110.3193137 +1  179.2891712 +1     7     6     5
  N     1.48239689 +1  108.9470052 +1  175.3872629 +1     8     7     6
  C     1.48223027 +1  111.3693662 +1  174.9785380 +1     9     8     7
  C     1.53893826 +1  108.9635737 +1 -175.1024564 +1    10     9     8
  C     1.53204796 +1  110.2943243 +1 -175.5559915 +1    11    10     9
  C     1.53428646 +1  110.5383688 +1 -179.5376739 +1    12    11    10
  C     1.53406240 +1  110.6521368 +1 -179.8952740 +1    13    12    11
  C     1.53388618 +1  110.6599510 +1 -179.9463816 +1    14    13    12
  C     1.53472098 +1  110.7685289 +1  179.9120758 +1    15    14    13
  C     1.52875892 +1  110.8573775 +1 -179.9805784 +1    16    15    14
  H     1.09558601 +1  111.4324992 +1  -59.9550744 +1     1     2     3
  H     1.09560242 +1  111.4159035 +1  120.1160506 +1     1     2    18
  H     1.09543439 +1  111.2313030 +1  119.9313626 +1     1     2    19
  H     1.10610319 +1  109.9735953 +1  121.9431988 +1     2     1     3
  H     1.10622186 +1  109.9582681 +1  116.1937720 +1     2     1    21
  H     1.10570949 +1  109.9685029 +1 -121.9570758 +1     3     2     4
  H     1.10584620 +1  109.9367220 +1 -116.1455811 +1     3     2    23
  H     1.10570555 +1  110.0197571 +1  121.8842440 +1     4     3     5
  H     1.10584522 +1  110.0043952 +1  116.2977078 +1     4     3    25
  H     1.10579423 +1  110.0376563 +1 -121.9164930 +1     5     4     6
  H     1.10617575 +1  110.0102052 +1 -116.3161896 +1     5     4    27
  H     1.10586555 +1  109.9857241 +1  121.9929733 +1     6     5     7
  H     1.10642247 +1  109.9234284 +1  116.3103484 +1     6     5    29
  H     1.10474819 +1  110.3937316 +1 -122.3521045 +1     7     6     8
  H     1.10840997 +1  110.4037213 +1 -116.6223538 +1     7     6    31
  H     1.11039518 +1  110.2570787 +1  124.4637049 +1     8     7     9
  H     1.11269370 +1  109.9612326 +1  117.8472758 +1     8     7    33
  H     1.01813022 +1  110.8242380 +1 -123.8162793 +1     9     8    10
  H     1.11042454 +1  112.9802848 +1  122.8564798 +1    10     9    11
  H     1.11276315 +1  107.5942268 +1  117.9422241 +1    10     9    36
  H     1.10468905 +1  110.4137722 +1 -122.3288227 +1    11    10    12
  H     1.10828475 +1  109.3483083 +1 -116.0434564 +1    11    10    38
  H     1.10584182 +1  110.2396394 +1  121.8503595 +1    12    11    13
  H     1.10643722 +1  110.0489816 +1  116.5322154 +1    12    11    40
  H     1.10580431 +1  110.0936570 +1 -121.8868368 +1    13    12    14
  H     1.10618263 +1  109.9936164 +1 -116.3341093 +1    13    12    42
  H     1.10570410 +1  110.0668219 +1  121.8591784 +1    14    13    15
  H     1.10586810 +1  110.0373937 +1  116.3412166 +1    14    13    44
  H     1.10568229 +1  110.1044345 +1 -121.8811392 +1    15    14    16
  H     1.10581412 +1  110.0757607 +1 -116.3135198 +1    15    14    46
  H     1.10612858 +1  110.0116410 +1  121.9210145 +1    16    15    17
  H     1.10627577 +1  109.9850356 +1  116.2327185 +1    16    15    48
  H     1.09566106 +1  111.4158107 +1  -60.1789730 +1    17    16    15
  H     1.09566208 +1  111.4270162 +1  120.1051390 +1    17    16    50
  H     1.09550054 +1  111.2530775 +1  119.9430340 +1    17    16    51