PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
1-bromopropane
4119 1-Bromopropane
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ΔHf: -20.5 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.2 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.2 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
1-Bromopropane
H=-20.5 HR=C&P1970 I=10.18 IR=LLNBS82 D=2.18 DR=NLM1967
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52928246 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.51929588 +1 109.8328646 +1 0.0000000 +0 1 2 0
H 1.10952728 +1 109.7281776 +1 -122.3267698 +1 1 2 3
H 1.10951965 +1 109.7217155 +1 122.3110669 +1 1 2 3
H 1.09717806 +1 110.9268036 +1 179.9476775 +1 2 1 3
Br 1.96225986 +1 110.6788909 +1 -179.9674246 +1 3 1 2
H 1.09612381 +1 111.7837592 +1 -60.4272604 +1 2 1 3
H 1.09613505 +1 111.7932013 +1 60.3127068 +1 2 1 3
H 1.10032952 +1 112.1858538 +1 61.5670933 +1 3 1 2
H 1.10033783 +1 112.1961294 +1 -61.4918335 +1 3 1 2