PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bromoethane
4117 Bromoethane
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ΔHf: -15.2 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.0 Debye, REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.3 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.
NOINTER NOXYZ PM7
Bromoethane
H=-15.2 HR=C&P1970 D=2.03 I=10.28 IR=LLNBS82 DR=NLM1967 S=68.52 CP=15.42
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.51110247 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.09943659 +1 112.3664330 +1 0.0000000 +0 2 1 0
H 1.09949574 +1 112.3575047 +1 120.5801598 +1 2 1 3
H 1.09924636 +1 110.9004801 +1 -119.8245137 +1 2 1 3
H 1.10085052 +1 112.3246903 +1 58.1979210 +1 1 2 3
H 1.10085279 +1 112.3214298 +1 -178.4102445 +1 1 2 3
Br 1.96550771 +1 110.8639950 +1 -60.1100316 +1 1 2 3