PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
methyl acetate
1070 Methyl acetate
(Previous)
(Back)
(Next)
ΔHf: -97.9 kcal/mol, REF: D. R. Stull, E. F. Westrum, Jr., G. C. Sinke, "The Chemical Thermodynamics of Organic Compounds," Wiley, New York, N.Y., 1969.
Dipole: 1.7 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.6 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
Methyl acetate
DR=NLM1967 D=1.72 H=-97.9 HR=SWS1969 I=10.6 IR=LLNBS82 S=77.53 CP=20.55
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.48997975 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.35996123 +1 109.5882521 +1 0.0000000 +0 2 1 0
C 1.42404139 +1 116.0620498 +1 -179.9383133 +1 3 2 1
H 1.09604983 +1 103.0151336 +1 179.9720326 +1 4 3 2
H 1.09529707 +1 110.1407697 +1 60.9788205 +1 4 3 2
H 1.09531468 +1 110.1445084 +1 -61.0268274 +1 4 3 2
XX 1.00000000 +0 124.7633560 +0 0.0000000 +0 3 2 1
XX 1.12994200 +0 50.2280330 +0 90.1771400 +0 3 8 2
XX 1.12994200 +0 50.2280330 +0 -90.1771250 +0 3 8 2
XX 1.00000000 +0 124.7633560 +0 0.0000000 +0 2 3 4
O 1.20275630 +1 2.3024633 +1 -1.2038437 +1 2 11 3
H 1.10134190 +1 111.4651653 +1 -59.2096629 +1 1 2 3
H 1.10135491 +1 111.4234804 +1 60.0892770 +1 1 2 3
H 1.10147757 +1 110.8602461 +1 -179.5845580 +1 1 2 3