Accuracy
diethyl sulfate
1580 Diethyl sulfate
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Geometry predicted using PM7
ΔHf: -180.7 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.
Diethyl sulfate
H=-180.7 HR=NIST
C -0.19360803 +1 0.22792341 +1 0.25453616 +1
S 2.47539464 +1 0.32958762 +1 0.19072819 +1
C 3.31013726 +1 2.57660764 +1 -0.98179497 +1
O 2.26422429 +1 1.23474985 +1 1.29085525 +1
O 3.25366149 +1 -0.86271752 +1 0.33031913 +1
C -0.32571085 +1 -0.58970413 +1 1.53005123 +1
C 4.51727972 +1 2.84951132 +1 -0.09800442 +1
O 1.00444423 +1 -0.06989086 +1 -0.43729467 +1
O 3.06000363 +1 1.18670950 +1 -1.08948023 +1
H -0.94768413 +1 -0.06549674 +1 -0.50741518 +1
H -0.25757345 +1 1.31656240 +1 0.44082662 +1
H 2.39938282 +1 3.09909053 +1 -0.63425124 +1
H 3.50282114 +1 2.83536395 +1 -2.04526536 +1
H -1.35989655 +1 -0.59400143 +1 1.89171205 +1
H 0.29698282 +1 -0.19120357 +1 2.34486702 +1
H -0.03227182 +1 -1.63633891 +1 1.36771759 +1
H 4.90561219 +1 3.86257703 +1 -0.24973078 +1
H 5.33570166 +1 2.14992096 +1 -0.31673936 +1
H 4.27670196 +1 2.75174263 +1 0.97171933 +1