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

undecane    319 Undecane

(Previous)     (Back)     (Next)        

   

    #  Species Formula
   309 1-DeceneC10H20
   310 Butyl cyclohexaneC10H20
   311 Pentyl cyclopentaneC10H20
   312 2,2,5,5-TetramethylhexaneC10H22
   313 3,3,4,4-TetramethylhexaneC10H22
   314 n-DecaneC10H22
   315 PentamethylbenzeneC11H16
   316 1,1,4-TrimethylcycloheptaneC11H22
   317 Hexyl cyclopentaneC11H22
   318 Pentyl cyclohexaneC11H22
   319 Undecane C11H24
   320 AcenaphthyleneC12H8
   321 BiphenyleneC12H8
   322 AcenaphtheneC12H10
   323 BiphenylC12H10
   324 Biphenyl, for torsion (Torsion angle) (Geo)C12H10
   325 HexamethylbenzeneC12H18
   326 HexylcyclohexaneC12H24
   327 n-DuodecaneC12H26
   328 Tri-isobutylboraneH27BC12
   329 Tri-s-butylboraneH27BC12


ΔHf: -64.6 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
Undecane
 H=-64.60 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.52902593 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53437430 +1  110.9516541 +1    0.0000000 +0     2     1     0
  C     1.53367630 +1  110.7521308 +1  179.8673625 +1     3     2     1
  C     1.53390147 +1  110.7376221 +1  179.9010994 +1     4     3     2
  C     1.53383628 +1  110.6697807 +1  179.8468058 +1     5     4     3
  C     1.53391225 +1  110.7145936 +1  179.8910805 +1     6     5     4
  C     1.53380885 +1  110.6797699 +1  179.8650960 +1     7     6     5
  C     1.53374960 +1  110.7238987 +1  179.9235443 +1     8     7     6
  C     1.53449701 +1  110.7701103 +1  179.8900864 +1     9     8     7
  C     1.52851055 +1  110.9047421 +1  179.9645101 +1    10     9     8
  H     1.09560273 +1  111.4517554 +1  -59.9734021 +1     1     2     3
  H     1.09559938 +1  111.4412692 +1  120.1237690 +1     1     2    12
  H     1.09552144 +1  111.2109479 +1  119.9307092 +1     1     2    13
  H     1.10636144 +1  109.9175564 +1  122.0054098 +1     2     1     3
  H     1.10641251 +1  109.9090575 +1  116.0799089 +1     2     1    15
  H     1.10584387 +1  109.9220148 +1  121.9992097 +1     3     2     4
  H     1.10593434 +1  109.9298945 +1  116.0735154 +1     3     2    17
  H     1.10598618 +1  109.9838773 +1 -121.9179602 +1     4     3     5
  H     1.10603855 +1  109.9842429 +1 -116.2143464 +1     4     3    19
  H     1.10595625 +1  109.9785273 +1  121.9270543 +1     5     4     6
  H     1.10603156 +1  109.9886069 +1  116.2148572 +1     5     4    21
  H     1.10598365 +1  109.9883939 +1  121.9360356 +1     6     5     7
  H     1.10606311 +1  109.9804859 +1  116.2244267 +1     6     5    23
  H     1.10595603 +1  109.9978677 +1  121.9182628 +1     7     6     8
  H     1.10605077 +1  110.0064944 +1  116.2355124 +1     7     6    25
  H     1.10595890 +1  109.9872245 +1  121.9414389 +1     8     7     9
  H     1.10604290 +1  109.9789346 +1  116.2117024 +1     8     7    27
  H     1.10584153 +1  110.0449797 +1  121.9211021 +1     9     8    10
  H     1.10592377 +1  110.0535009 +1  116.2226111 +1     9     8    29
  H     1.10633404 +1  109.9468473 +1  121.9774969 +1    10     9    11
  H     1.10638853 +1  109.9434260 +1  116.1356154 +1    10     9    31
  H     1.09563573 +1  111.4366694 +1  -60.1736240 +1    11    10     9
  H     1.09565736 +1  111.4451355 +1  120.1193415 +1    11    10    33
  H     1.09558785 +1  111.2205391 +1  119.9400559 +1    11    10    34