Accuracy
acetyl bromide
4135 Acetyl bromide
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Geometry predicted using PM7
ΔHf: -45.6 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.4 Debye, REF: "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.
I.P.: 10.6 eV, REF: J. C. Green, M. L. H. Green, P. J. Joachim, A. F. Orchard, D. W. Turner, Philos. Trans. R. Soc. London, Ser. A, 111, A268 (1970).
NOINTER NOXYZ PM7
Acetyl bromide
H=-45.6 HR=C&P1970 I=10.55 IR=GGJO1970 D=2.43 DR=CRC
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.47495103 +1 0.0000000 +0 0.0000000 +0 1 0 0
H 1.10492515 +1 112.4357893 +1 0.0000000 +0 2 1 0
H 1.10546860 +1 111.4132086 +1 120.0852356 +1 2 1 3
H 1.10516600 +1 112.2726247 +1 -119.9411892 +1 2 1 3
Br 1.97329364 +1 113.8748974 +1 59.1288102 +1 1 2 3
O 1.18323025 +1 129.6533579 +1 -120.9499266 +1 1 2 3