Accuracy

phenylnitromethane   1090 Phenylnitromethane

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

    

    #  Species Formula
  1080 IsoleucineC6H13NO2
  1081 Ethyl N,N-dimethylglycinateC6H13NO2
  1082 LeucineC6H13NO2
  1083 Hexanoic acid, 6-amino-C6H13NO2
  1084 Methyl N,N-dimethylalaninateC6H13NO2
  1085 N,N-Dimethylacetamide dimethyl acetalC6H15NO2
  1086 m-Aminobenzoic acidC7H7NO2
  1087 o-Aminobenzoic acidC7H7NO2
  1088 p-Aminobenzoic acidC7H7NO2
  1089 p-NitrotolueneC7H7NO2
  1090 Phenylnitromethane C7H7NO2
  1091 Salicylaldoxime (Geo)C7H7NO2
  1092 Methyl N,N-,a,a-tetramethylglycinateC7H15NO2
  1093 2-Amino-2-phenylacetic acidC8H9NO2
  1094 2-Nitro-m-xyleneC8H9NO2
  1095 2,6-DimethylnitrobenzeneC8H9NO2
  1096 N-PhenylglycineC8H9NO2
  1097 8-Aminocaprylic acidC8H17NO2
  1098 2-Methyl-1H-isoindole-1,3(2H)-dioneC9H7NO2
  1099 NitromesityleneC9H11NO2
  1100 PhenylalanineC9H11NO2


ΔHf: 7.3 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.
  
 PM6-D3H4 PRECISE
 Phenylnitromethane
 H=7.34 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39693074 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39459431 +1  119.6524955 +1    0.0000000 +0     2     1     0
  C     1.39514412 +1  120.1347050 +1   -0.3518233 +1     3     2     1
  C     1.39580929 +1  120.0701989 +1   -0.1514665 +1     4     3     2
  C     1.39347388 +1  120.0812640 +1    0.2882499 +1     5     4     3
  C     1.49812910 +1  120.0656063 +1 -179.5809218 +1     1     2     3
  O     2.34324488 +1  109.6821321 +1  -74.3012368 +1     7     1     2
  O     2.16504388 +1   62.4921573 +1  -92.0437629 +1     8     7     1
  H     1.08722389 +1  120.0311930 +1 -179.8141674 +1     5     4     6
  H     1.08875113 +1  120.2731782 +1 -179.1370138 +1     6     5     4
  H     1.11309850 +1  112.1616327 +1   91.0309291 +1     7     1     8
  N     1.21790294 +1   27.2154147 +1    0.1045941 +1     9     8     7
  H     1.08716112 +1  119.9778099 +1 -179.7717625 +1     4     3     5
  H     1.08712883 +1  119.8515731 +1 -179.7462671 +1     3     2     4
  H     1.08722588 +1  120.3656066 +1 -179.6621177 +1     2     1     3
  H     1.11357314 +1  111.2576265 +1  120.5025905 +1     7     1    12