PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
3-iodobenzoic acid
5852 3-Iodobenzoic acid
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ΔHf: -52.3 kcal/mol, REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
PM7
3-Iodobenzoic acid
H=-52.34 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39342312 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39170766 +1 121.3573421 +1 0.0000000 +0 2 1 0
C 1.39655127 +1 118.5412402 +1 0.0241729 +1 3 2 1
C 1.39671677 +1 120.9473806 +1 0.0015658 +1 4 3 2
C 1.39245106 +1 119.5227710 +1 -0.0094457 +1 5 4 3
I 2.11427993 +1 119.4226428 +1 -179.9861404 +1 2 1 3
O 2.40720313 +1 144.4119542 +1 179.9809349 +1 4 3 5
H 1.09538187 +1 122.0052175 +1 179.9960047 +1 3 2 4
C 1.20437068 +1 28.8803763 +1 0.0570656 +1 8 4 3
H 1.09464287 +1 119.8821051 +1 -179.9967452 +1 5 4 6
H 1.09022592 +1 119.9561734 +1 -179.9973446 +1 6 5 4
O 1.35936419 +1 120.5108863 +1 179.9926207 +1 10 8 4
H 0.99089639 +1 113.0960517 +1 -0.0033393 +1 13 10 8
H 1.09173890 +1 121.5764452 +1 179.9794706 +1 1 2 3