Accuracy

diethanolamine   1230 Diethanolamine

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    #  Species Formula
  1220 UrethaneC3H7NO2
  1221 Methyl cyanoacetateC4H5NO2
  1222 SuccinimideC4H5NO2
  1223 2-NitrobutaneC4H9NO2
  1224 2-NitroisobutaneC4H9NO2
  1225 4-Aminobutanoic acidC4H9NO2
  1226 Isobutyl nitriteC4H9NO2
  1227 n-Butyl nitriteC4H9NO2
  1228 Sec-butyl nitriteC4H9NO2
  1229 t-Butyl nitriteC4H9NO2
  1230 Diethanolamine C4H11NO2
  1231 N-MethylmaleimideC5H5NO2
  1232 GlutarimideC5H7NO2
  1233 N-MethylsuccinimideC5H7NO2
  1234 ProlineC5H9NO2
  1235 5-Aminovaleric acidC5H11NO2
  1236 N,N-Dimethylglycine methyl esterC5H11NO2
  1237 tert-Pentyl nitriteC5H11NO2
  1238 ValineC5H11NO2
  1239 1,1-Dimethoxy-trimethylamineC5H13NO2
  1240 NiacinC6H5NO2


ΔHf: -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