PM7 Accuracy

tert-pentyl nitrite   1241 tert-Pentyl nitrite

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    #  Species Formula
  1231 n-Butyl nitriteC4H9NO2
  1232 Sec-butyl nitriteC4H9NO2
  1233 t-Butyl nitriteC4H9NO2
  1234 DiethanolamineC4H11NO2
  1235 N-MethylmaleimideC5H5NO2
  1236 GlutarimideC5H7NO2
  1237 N-MethylsuccinimideC5H7NO2
  1238 ProlineC5H9NO2
  1239 5-Aminovaleric acidC5H11NO2
  1240 N,N-Dimethylglycine methyl esterC5H11NO2
  1241 tert-Pentyl nitrite C5H11NO2
  1242 ValineC5H11NO2
  1243 1,1-Dimethoxy-trimethylamineC5H13NO2
  1244 NiacinC6H5NO2
  1245 NitrobenzeneC6H5NO2
  1246 ortho Nitroso-phenolC6H5NO2
  1247 Ethyl 2-cyanopropionateC6H9NO2
  1248 Ethyl N,N-dimethylglycinateC6H13NO2
  1249 Hexanoic acid, 6-amino-C6H13NO2
  1250 IsoleucineC6H13NO2
  1251 LeucineC6H13NO2


DHf: -45.8 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
tert-Pentyl nitrite
 H=-45.8 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53704754  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.45389562  1  108.2786209  1    0.0000000  0     2     1     0
  N     1.37317637  1  113.6246556  1   64.1801612  1     3     2     1
  O     1.17900639  1  111.6591193  1  179.3750055  1     4     3     2
  H     1.10830145  1  109.1407812  1   49.1523627  1     1     2     3
  C     1.52558252  1  112.6638921  1  122.5739717  1     1     2     6
  C     1.52473525  1  113.1888260  1  121.7245472  1     2     1     3
  C     1.53159513  1  112.9438998  1  128.1892158  1     2     1     8
  H     1.10872051  1  109.5190312  1  122.4822056  1     1     2     7
  H     1.09712065  1  111.1476944  1 -169.7669736  1     8     2     1
  H     1.09728943  1  111.6590384  1  119.7481715  1     8     2    11
  H     1.09524610  1  111.3912008  1  120.1995063  1     8     2    12
  H     1.09790341  1  111.1010138  1  170.1145687  1     9     2     1
  H     1.09684057  1  111.4125805  1 -119.3450633  1     9     2    14
  H     1.09453362  1  111.1466820  1 -120.5963452  1     9     2    15
  H     1.09593063  1  111.7112825  1   60.3449409  1     7     1     2
  H     1.09707858  1  110.8639414  1  119.4526272  1     7     1    17
  H     1.09573868  1  111.8847002  1  119.5404950  1     7     1    18