Accuracy

1-nitroadamantane   1274 1-Nitroadamantane

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

    

    #  Species Formula
  1264 PhenylalanineC9H11NO2
  1265 Phenylalanine Ca-Cb-Cc should be 113.6 (Geo)C9H11NO2
  1266 2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxyC9H16NO2
  1267 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinoneC9H17NO2
  1268 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxyC9H18NO2
  1269 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinolC9H19NO2
  1270 1-Nitroso-2-naphthalenolC10H7NO2
  1271 1-Nitroso-4-naphthalenolC10H7NO2
  1272 2-Nitroso-1-naphthalenolC10H7NO2
  1273 N,N-Dimethyl 4-methoxybenzamideC10H13NO2
  1274 1-Nitroadamantane C10H15NO2
  1275 2-NitroadamantaneC10H15NO2
  1276 Phenol, 2-[(phenylimino)methyl]-, N-oxideC13H11NO2
  1277 Benzenamine, N-[(4-methoxyphenyl)methylene]-, N-oxideC14H13NO2
  1278 N-(3-Phenoxy-2-hydroxypropyl)anilineC15H17NO2
  1279 NH2-NO2 (Geo)H2N2O2
  1280 OxalamideC2H4N2O2
  1281 HCONH2-HCONH2 (Geo)C2H6N2O2
  1282 N-NitrodimethylamineC2H6N2O2
  1283 Acetyl-ureaC3H6N2O2
  1284 PropanediamideC3H6N2O2


ΔHf: -45.7 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-Nitroadamantane
 H=-45.7 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53900032 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53974447 +1  108.3357143 +1    0.0000000 +0     2     1     0
  C     1.53979645 +1  109.4183540 +1  -60.0727063 +1     3     2     1
  C     1.53972837 +1  109.6837923 +1   60.4018201 +1     4     3     2
  C     1.54055673 +1  109.4278716 +1  -60.4592224 +1     5     4     3
  C     1.53873995 +1  110.3811906 +1  -61.1009777 +1     1     2     3
  H     1.10778860 +1  110.7522049 +1 -121.3287924 +1     2     1     3
  H     1.10508799 +1  110.9246774 +1 -117.1198077 +1     2     1     8
  H     1.11317994 +1  109.2426785 +1 -119.9261903 +1     3     2     4
  C     1.53977230 +1  109.4948959 +1 -119.9926069 +1     3     2    10
  H     1.10440504 +1  110.3293500 +1 -121.7730491 +1     4     3     5
  H     1.10403914 +1  110.1926444 +1 -116.7557897 +1     4     3    12
  H     1.11319487 +1  109.5685741 +1 -119.7038364 +1     5     4     6
  C     1.53966574 +1  109.5926123 +1 -120.2595206 +1     5     4    14
  N     1.51305544 +1  109.1922804 +1 -120.2109350 +1     1     2     7
  H     1.10630772 +1  110.3456786 +1  -61.2690457 +1     6     5     4
  H     1.10770595 +1  110.7822395 +1 -177.4867953 +1     7     1     2
  C     1.53973323 +1  109.6325282 +1  -60.2892658 +1    11     3     2
  H     1.10522743 +1  110.8971129 +1  117.0224390 +1     7     1    18
  H     1.10401157 +1  110.2037071 +1 -121.4656537 +1    11     3    19
  H     1.10418003 +1  110.3630128 +1 -116.7701596 +1    11     3    21
  O     1.21875474 +1  118.2163923 +1  149.2952822 +1    16     1     2
  H     1.10441201 +1  110.3679989 +1  178.6916412 +1    15     5     4
  H     1.10403273 +1  110.1874419 +1 -116.7847193 +1    15     5    24
  H     1.11316489 +1  109.5759943 +1 -179.9228095 +1    19    11     3
  O     1.21887216 +1  118.1309131 +1  178.6755401 +1    16     1    23
  H     1.10615550 +1  110.3316680 +1 -117.3108836 +1     6     5    17