PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ethanol
748 Ethanol
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ΔHf: -56.2 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
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.
EF PM7
Ethanol
D=1.69 H=-56.2 HR=C&P1970 I=10.6 IR=LLNBS82 DR=NLM1967 S=67.3 CP=15.68
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52316998 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.09830389 +1 110.9087357 +1 0.0000000 +0 2 1 0
H 1.09847508 +1 110.8607114 +1 118.0885100 +1 2 1 3
H 1.09372052 +1 111.6727897 +1 -120.9923621 +1 2 1 3
H 1.10420349 +1 112.2733723 +1 57.9969535 +1 1 2 3
H 1.10425184 +1 112.2572838 +1 -177.7790796 +1 1 2 3
O 1.42277463 +1 104.7992177 +1 -59.8967035 +1 1 2 3
H 0.97458720 +1 110.2813770 +1 179.9088417 +1 8 1 2