PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bromoethylene
4116 Bromoethylene
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ΔHf: 18.7 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.4 Debye, REF: "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
I.P.: 9.9 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
Bromoethylene
H=18.71 HR=C&P1970 D=1.42 I=9.9 IR=LLNBS82 DR=CRC
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.32512921 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.08147789 +1 126.8032058 +1 0.0000000 +0 2 1 0
H 1.08396055 +1 122.7180710 +1 0.0000000 +0 1 2 3
H 1.08208890 +1 125.2032110 +1 180.0000000 +0 1 2 3
Br 1.89999694 +1 121.2490578 +1 0.0000000 +0 2 1 5