PM7 Accuracy

diethanolamine   1234 Diethanolamine

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    #  Species Formula
  1224 UrethaneC3H7NO2
  1225 Methyl cyanoacetateC4H5NO2
  1226 SuccinimideC4H5NO2
  1227 2-NitrobutaneC4H9NO2
  1228 2-NitroisobutaneC4H9NO2
  1229 4-Aminobutanoic acidC4H9NO2
  1230 Isobutyl nitriteC4H9NO2
  1231 n-Butyl nitriteC4H9NO2
  1232 Sec-butyl nitriteC4H9NO2
  1233 t-Butyl nitriteC4H9NO2
  1234 Diethanolamine C4H11NO2
  1235 N-MethylmaleimideC5H5NO2
  1236 GlutarimideC5H7NO2
  1237 N-MethylsuccinimideC5H7NO2
  1238 ProlineC5H9NO2
  1239 5-Aminovaleric acidC5H11NO2
  1240 N,N-Dimethylglycine methyl esterC5H11NO2
  1241 tert-Pentyl nitriteC5H11NO2
  1242 ValineC5H11NO2
  1243 1,1-Dimethoxy-trimethylamineC5H13NO2
  1244 NiacinC6H5NO2


DHf: -94.9 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
Diethanolamine
 H=-94.91 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.41030352  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.54283270  1  109.4819819  1    0.0000000  0     2     1     0
  N     1.47894412  1  107.5855795  1 -179.4896762  1     3     2     1
  C     1.47880026  1  111.7976285  1  172.1535572  1     4     3     2
  C     1.54290250  1  107.6271575  1 -172.3876219  1     5     4     3
  O     1.41069187  1  109.3363781  1  179.1322204  1     6     5     4
  H     0.97694683  1  110.9451806  1   66.5002327  1     1     2     3
  H     1.10514267  1  103.1387970  1  119.8332901  1     2     1     3
  H     1.10407179  1  110.2813838  1  116.7972868  1     2     1     9
  H     1.11029727  1  110.0057615  1 -124.3515351  1     3     2     4
  H     1.11095479  1  109.6759776  1 -117.1018294  1     3     2    11
  H     1.02040640  1  110.4834567  1  123.5543021  1     4     3     5
  H     1.11019126  1  113.7165064  1 -122.1017383  1     5     4     6
  H     1.11109146  1  109.0734909  1 -118.9433507  1     5     4    14
  H     1.10508471  1  112.4134373  1  113.8820303  1     6     5     7
  H     1.10380191  1  111.8113047  1  123.6793731  1     6     5    16
  H     0.97694203  1  110.9430559  1  -66.6050366  1     7     6     5