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

1-tert-butoxybutane    844 1-Tert-butoxybutane

(Previous)     (Back)     (Next)        

   

    #  Species Formula
   834 Bicyclo(2.2.2)octan-2-olC8H14O
   835 cis-1,2-EpoxycyclooctaneC8H14O
   836 CyclooctanoneC8H14O
   837 2,2,4-Trimethyl-3-pentanoneC8H16O
   838 2-OctanoneC8H16O
   839 3,3,4-Trimethyl pentan-2-oneC8H16O
   840 3-OctanoneC8H16O
   841 4-OctanoneC8H16O
   842 OctanalC8H16O
   843 1-OctanolC8H18O
   844 1-Tert-butoxybutane C8H18O
   845 2-(1,1-Dimethylethoxy)-butaneC8H18O
   846 Di-n-butyl etherC8H18O
   847 Di-sec-butyl etherC8H18O
   848 sec-Butyl-tert-butyl etherC8H18O
   849 tert-Butyl etherC8H18O
   850 tert-Butyl isobutyl etherC8H18O
   851 3,4-Dihydro-1H-2-benzopyranC9H10O
   852 3,4-Dihydro-2H-1-benzopyranC9H10O
   853 Benzyl methyl ketoneC9H10O
   854 2(-1-Methylethyl)-phenolC9H12O


ΔHf: -86.3 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-Tert-butoxybutane
 H=-86.28 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52912255 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53111045 +1  110.6959933 +1    0.0000000 +0     2     1     0
  C     1.53333573 +1  110.4476510 +1 -179.9873313 +1     3     2     1
  O     1.41894427 +1  103.4647440 +1 -179.8192036 +1     4     3     2
  C     1.41825102 +1  117.2208473 +1 -179.7555136 +1     5     4     3
  C     1.53351639 +1  111.0091689 +1  -61.8056502 +1     6     5     4
  C     1.53369902 +1  110.9373792 +1  124.2401504 +1     6     5     7
  C     1.53793897 +1  101.5440686 +1  117.8408337 +1     6     5     8
  H     1.09590492 +1  111.4149177 +1  -59.8184532 +1     1     2     3
  H     1.09588616 +1  111.4059326 +1  119.9937430 +1     1     2    10
  H     1.09525715 +1  111.2674218 +1  119.9979662 +1     1     2    11
  H     1.10662674 +1  109.8803795 +1  121.9376269 +1     2     1     3
  H     1.10670967 +1  109.8604401 +1  116.2080008 +1     2     1    13
  H     1.10649514 +1  110.8800298 +1  121.7489232 +1     3     2     4
  H     1.10673881 +1  110.8603234 +1  116.5582435 +1     3     2    15
  H     1.10248521 +1  111.7958450 +1  118.1809072 +1     4     3     5
  H     1.10228659 +1  111.8582964 +1  123.5875805 +1     4     3    17
  H     1.09666713 +1  110.4540718 +1  -46.9292312 +1     7     6     5
  H     1.09335104 +1  112.0889383 +1  120.1010376 +1     7     6    19
  H     1.09416864 +1  111.1056079 +1  120.3216145 +1     7     6    20
  H     1.09348959 +1  112.0613059 +1  -72.9098039 +1     8     6     5
  H     1.09674448 +1  110.4462630 +1  119.8854214 +1     8     6    22
  H     1.09394748 +1  111.1565558 +1  119.6624516 +1     8     6    23
  H     1.09652940 +1  110.6671399 +1  -59.4124484 +1     9     6     5
  H     1.09651378 +1  110.6738906 +1  118.3017624 +1     9     6    25
  H     1.09187113 +1  111.4473996 +1  120.8648407 +1     9     6    26