PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
propionic acid
1071 Propionic acid
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ΔHf: -108.4 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.8 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.5 eV, REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
PM7
Propionic acid
DR=NLM1967 D=1.75 H=-108.4 HR=C&P1970 I=10.5 IR=LLNBS82
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52362875 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.49557471 +1 110.2482291 +1 0.0000000 +0 1 2 0
O 1.20119740 +1 129.9925868 +1 0.0360859 +1 3 1 2
O 1.36329385 +1 109.6687819 +1 -179.9676693 +1 3 1 2
H 1.11269787 +1 110.9600320 +1 -121.8661142 +1 1 2 3
H 1.11270068 +1 110.9490377 +1 121.8434354 +1 1 2 3
H 1.09600467 +1 111.4621170 +1 179.9298645 +1 2 1 3
H 1.09891277 +1 111.6059793 +1 -59.5838869 +1 2 1 3
H 1.09893287 +1 111.6142886 +1 59.4341009 +1 2 1 3
H 0.98728382 +1 113.8025267 +1 -179.9975292 +1 5 3 1