Accuracy
benzoyl bromide
4137 Benzoyl bromide
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Geometry predicted using PM7
ΔHf: -11.6 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
PM7
Benzoyl bromide
H=-11.6 HR=C&P1970
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.78004015 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39432158 +1 60.0494853 +1 0.0000000 +0 1 2 0
C 1.39464208 +1 60.1961548 +1 179.7109641 +1 1 2 3
C 1.39294454 +1 120.1307642 +1 -0.1801257 +1 3 1 2
C 1.39176656 +1 119.9620101 +1 -0.2980957 +1 4 1 2
H 1.09016209 +1 179.8034749 +1 -71.7621322 +1 1 2 3
H 1.08932551 +1 120.0032144 +1 179.9893788 +1 3 1 2
H 1.08922503 +1 120.0612695 +1 179.9047292 +1 4 1 2
H 1.09177091 +1 119.6650510 +1 179.9773031 +1 5 3 1
H 1.09208442 +1 120.2161828 +1 -179.3090576 +1 6 4 1
C 1.46241545 +1 177.5523067 +1 -169.8930148 +1 2 1 3
O 1.18552107 +1 128.7356506 +1 -136.6222551 +1 12 2 5
Br 1.96892713 +1 115.0261852 +1 45.5000138 +1 12 2 5