PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
furan
760 Furan
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ΔHf: -8.3 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 0.7 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 8.9 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
Furan
I=8.88 IR=LLNBS82 HR=C&P1970 D=0.66 H=-8.3 DR=NLM1967 S=63.86 CP=15.63
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.38082969 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.38079708 +1 106.4243749 +1 0.0000000 +0 1 2 0
C 1.36720318 +1 110.4716605 +1 0.0000000 +0 2 1 3
C 1.36723898 +1 110.4740877 +1 0.0000000 +0 3 1 2
H 1.06420675 +1 113.2947655 +1 180.0000000 +0 2 1 3
H 1.06421054 +1 113.3001343 +1 180.0000000 +0 3 1 2
H 1.06880784 +1 125.1107412 +1 180.0000000 +0 4 5 1
H 1.06880332 +1 125.1113235 +1 180.0000000 +0 5 4 1