Accuracy
dipropyldithiocarbamic acid
2261 Dipropyldithiocarbamic acid
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Geometry predicted using PM7
ΔHf: -3.6 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
Dipropyldithiocarbamic acid
H=-3.63 HR=NIST
N 0.00903747 +1 -0.04468609 +1 -0.03013419 +1
C 1.04836459 +1 0.12906317 +1 1.00768093 +1
C 0.41197779 +1 0.26918155 +1 2.40149270 +1
C 1.50626136 +1 0.44840980 +1 3.44960184 +1
C -0.48989100 +1 1.22042489 +1 -0.59935347 +1
C 0.31997174 +1 1.62535577 +1 -1.84444285 +1
C -0.20467797 +1 2.94888693 +1 -2.39175822 +1
C -0.41675186 +1 -1.25821107 +1 -0.39874116 +1
S 0.11061565 +1 -2.69301052 +1 0.27377026 +1
S -1.65043220 +1 -1.32148001 +1 -1.71968389 +1
H 1.76524864 +1 -0.72820930 +1 0.99461060 +1
H 1.65315272 +1 1.03087719 +1 0.76093088 +1
H -0.19549783 +1 -0.62959688 +1 2.63584445 +1
H -0.29093250 +1 1.12129408 +1 2.42481144 +1
H 2.12690011 +1 1.32814991 +1 3.24792776 +1
H 2.16795077 +1 -0.42664653 +1 3.49243138 +1
H 1.07549968 +1 0.57471033 +1 4.45054190 +1
H -1.57674922 +1 1.15882450 +1 -0.83422488 +1
H -0.41297533 +1 2.01784820 +1 0.17832585 +1
H 0.26405810 +1 0.84046086 +1 -2.62445811 +1
H 1.39405556 +1 1.70955348 +1 -1.59157463 +1
H -1.25307876 +1 2.87192546 +1 -2.70512974 +1
H -0.13614180 +1 3.75385138 +1 -1.65119772 +1
H 0.37015388 +1 3.26684935 +1 -3.27115272 +1
H -1.84745283 +1 -2.65452376 +1 -1.76360403 +1