Accuracy

1-adamantanecarboxamide   1003 1-Adamantanecarboxamide

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

    

    #  Species Formula
   993 3-Methyl-5-phenyl isoxazoleC10H9NO
   994 4-Methyl-2-hydroxyquinolineC10H9NO
   995 5-Methyl-3-phenyl isoxazoleC10H9NO
   996 beta-CyanopropiophenoneC10H9NO
   997 2,4,6-Trimethylbenzonitrile, N-oxideC10H11NO
   998 2-(Dimethylamino)-acetophenoneC10H13NO
   999 N,N,4-Trimethyl benzamideC10H13NO
  1000 (E)-3-(Methylamino)-1-phenyl-but-2-enoneC11H13NO
  1001 1-Propanone, 2-(dimethylamino)-1-phenyl-C11H15NO
  1002 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxideC11H15NO
  1003 1-Adamantanecarboxamide C11H17NO
  1004 N,N-DimethylnonamideC11H23NO
  1005 PhenoxazineC12H9NO
  1006 2-(Diethylamino)-1-phenylethanoneC12H17NO
  1007 9,10-Dihydro-9-oxoacridineC13H9NO
  1008 Benzenamine, N-(phenylmethylene)-, N-oxideC13H11NO
  1009 1-Propanone, 2-(diethylamino)-1-phenyl-C13H19NO
  1010 N,N-Dimethyl-1-adamantylcarboxamideC13H21NO
  1011 4-Isopropylbenzylidene t-butylamine N-oxideC14H21NO
  1012 Nitrous oxide (Geo)N2O
  1013 Nitrous oxideN2O


ΔHf: -76.2 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-Adamantanecarboxamide
 H=-76.2 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.54123588 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.54091957 +1  109.5173141 +1    0.0000000 +0     2     1     0
  C     1.54028797 +1  109.6435162 +1  -59.7361967 +1     3     2     1
  C     1.54165221 +1  109.6705544 +1   59.6418003 +1     4     3     2
  C     1.54680323 +1  108.2799405 +1   60.8559911 +1     1     2     3
  C     1.53837081 +1  109.1246189 +1 -120.8995328 +1     1     2     6
  H     1.11424439 +1  110.1327139 +1 -119.8349564 +1     1     2     7
  H     1.10294595 +1  110.6196033 +1 -121.8780932 +1     2     1     3
  H     1.10407570 +1  109.9874720 +1 -116.9589646 +1     2     1     9
  H     1.11203455 +1  109.4961809 +1 -120.1573821 +1     3     2     4
  C     1.54037882 +1  109.5166907 +1 -120.1097367 +1     3     2    11
  H     1.10321682 +1  110.3246887 +1 -121.9839459 +1     4     3     5
  H     1.10419978 +1  110.0847704 +1 -116.8561925 +1     4     3    13
  H     1.11188691 +1  109.0900450 +1  179.4952692 +1     5     4     3
  C     1.53889681 +1  109.5065714 +1 -119.6521975 +1     5     4    15
  C     1.51532332 +1  110.6380224 +1  173.6349490 +1     6     1     2
  H     1.11934089 +1  108.1983685 +1 -117.7788448 +1     6     1    17
  H     1.10785395 +1  110.1019130 +1 -177.7765862 +1     7     1     2
  C     1.53723720 +1  109.7818626 +1 -121.9572615 +1     7     1    19
  H     1.10377890 +1  110.0160318 +1 -121.8154747 +1     7     1    20
  H     1.10317414 +1  110.2906699 +1  178.6238691 +1    12     3     2
  H     1.10365177 +1  110.2296294 +1 -117.0376838 +1    12     3    22
  O     1.21339060 +1  125.0979535 +1    0.0321716 +1    17     6     1
  H     1.10533517 +1  110.3175945 +1  179.5150984 +1    16     5     4
  H     1.10349936 +1  110.1786112 +1 -117.1177574 +1    16     5    25
  H     1.11240874 +1  109.6409796 +1  179.6308958 +1    20     7     1
  N     1.38831283 +1  116.5580665 +1 -176.8885937 +1    17     6    24
  H     0.99260915 +1  123.1736949 +1   -5.8647634 +1    28    17     6
  H     1.00042753 +1  119.5612612 +1 -173.5174979 +1    28    17    29