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

1-bromo-hexadecane   4125 1-Bromo-hexadecane

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  4115 Bromoacetylene (Geo)HC2Br
  4116 BromoethyleneC2H3Br
  4117 BromoethaneC2H5Br
  4118 3-BromopropeneC3H5Br
  4119 1-BromopropaneC3H7Br
  4120 2-BromopropaneC3H7Br
  4121 BromobenzeneC6H5Br
  4122 1-BromonaphthaleneC10H7Br
  4123 2-BromonaphthaleneC10H7Br
  4124 1-Bromo-dodecaneC12H25Br
  4125 1-Bromo-hexadecane C16H33Br
  4126 Cyanogen bromide (Geo)CNBr
  4127 Cyanogen bromideCNBr
  4128 3-Bromo-3-methyldiazirineC2H3N2Br
  4129 Li(I)N3Br (JEPROL) (Geo)H15LiC15N3Br
  4130 Li(I)N3Br (JEPROL)H15LiC15N3Br
  4131 Li(I)N3Br (GAJYEV) (Geo)H27LiC21N3Br
  4132 Li(I)N3Br (GAJYEV)H27LiC21N3Br
  4133 (MeCN)7.Br(-)C14H21N7Br
  4134 Bromine oxideOBr
  4135 Hypobromous acidHOBr


ΔHf: -83.7 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
1-Bromo-hexadecane
 H=-83.7 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52913562 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53445315 +1  110.8103044 +1    0.0000000 +0     2     1     0
  C     1.53403029 +1  110.8541604 +1 -179.9429543 +1     3     2     1
  C     1.53395381 +1  110.6225860 +1 -179.9305762 +1     4     3     2
  C     1.53414959 +1  110.7564783 +1 -179.9358950 +1     5     4     3
  C     1.53393734 +1  110.6210351 +1 -179.9282988 +1     6     5     4
  C     1.53406778 +1  110.7461702 +1 -179.9435221 +1     7     6     5
  C     1.53395921 +1  110.6349352 +1 -179.9286066 +1     8     7     6
  C     1.53405629 +1  110.7314955 +1 -179.9425478 +1     9     8     7
  C     1.53394821 +1  110.6435420 +1 -179.9192798 +1    10     9     8
  C     1.53397709 +1  110.7116634 +1 -179.9459432 +1    11    10     9
  C     1.53402817 +1  110.6302254 +1 -179.9065305 +1    12    11    10
  C     1.53381084 +1  110.6271011 +1 -179.9414715 +1    13    12    11
  C     1.53665783 +1  110.4493112 +1 -179.9001243 +1    14    13    12
  C     1.51866654 +1  109.6174107 +1 -179.9209346 +1    15    14    13
 Br     1.96279316 +1  110.5009008 +1 -179.9407735 +1    16    15    14
  H     1.09558837 +1  111.4405097 +1  -59.9230764 +1     1     2     3
  H     1.09557718 +1  111.4312912 +1  120.1231975 +1     1     2    18
  H     1.09546669 +1  111.2258182 +1  119.9326051 +1     1     2    19
  H     1.10613603 +1  109.9776486 +1  121.9521187 +1     2     1     3
  H     1.10625122 +1  109.9517565 +1  116.1833485 +1     2     1    21
  H     1.10579371 +1  109.9395761 +1  121.9605602 +1     3     2     4
  H     1.10590222 +1  109.9335194 +1  116.1176947 +1     3     2    23
  H     1.10575231 +1  110.0372173 +1  121.8976137 +1     4     3     5
  H     1.10586230 +1  110.0121876 +1  116.3053673 +1     4     3    25
  H     1.10588232 +1  109.9982424 +1  121.8872468 +1     5     4     6
  H     1.10600122 +1  109.9896996 +1  116.2604740 +1     5     4    27
  H     1.10578708 +1  110.0310210 +1  121.9000353 +1     6     5     7
  H     1.10589701 +1  110.0063239 +1  116.2989808 +1     6     5    29
  H     1.10589145 +1  110.0086849 +1  121.8840648 +1     7     6     8
  H     1.10601709 +1  110.0007424 +1  116.2713799 +1     7     6    31
  H     1.10580375 +1  110.0319598 +1  121.9004231 +1     8     7     9
  H     1.10591756 +1  110.0077364 +1  116.2915134 +1     8     7    33
  H     1.10589906 +1  110.0075321 +1  121.8846936 +1     9     8    10
  H     1.10602906 +1  109.9987820 +1  116.2724477 +1     9     8    35
  H     1.10583377 +1  110.0214533 +1  121.9073424 +1    10     9    11
  H     1.10594426 +1  109.9971476 +1  116.2768421 +1    10     9    37
  H     1.10596979 +1  109.9951694 +1  121.8936697 +1    11    10    12
  H     1.10608757 +1  109.9887709 +1  116.2553058 +1    11    10    39
  H     1.10592008 +1  109.9988098 +1  121.9166694 +1    12    11    13
  H     1.10601682 +1  109.9766408 +1  116.2566336 +1    12    11    41
  H     1.10622447 +1  109.9687356 +1  121.9129168 +1    13    12    14
  H     1.10634089 +1  109.9625180 +1  116.2171450 +1    13    12    43
  H     1.10621026 +1  109.9233965 +1  121.8872840 +1    14    13    15
  H     1.10628933 +1  109.9035379 +1  116.3137370 +1    14    13    45
  H     1.10860691 +1  109.7163874 +1  122.2713668 +1    15    14    16
  H     1.10869656 +1  109.7239421 +1  115.4963295 +1    15    14    47
  H     1.10072395 +1  112.3462848 +1  118.4359541 +1    16    15    17
  H     1.10081934 +1  112.2820302 +1  123.1623886 +1    16    15    49