PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
2-iodobenzoic acid
5851 2-Iodobenzoic acid
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ΔHf: -48.5 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
2-Iodobenzoic acid
H=-48.47 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39137003 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39860613 +1 120.5909504 +1 0.0000000 +0 2 1 0
C 1.39556978 +1 120.2192816 +1 0.0496518 +1 3 2 1
C 1.40873335 +1 118.3297771 +1 0.0276703 +1 4 3 2
C 1.38787915 +1 121.5509512 +1 -0.0755317 +1 5 4 3
I 2.12248911 +1 114.5315281 +1 179.9364182 +1 3 2 4
O 2.38689062 +1 154.4972777 +1 -179.9924878 +1 4 3 5
C 1.20967322 +1 30.5760419 +1 0.2465154 +1 8 4 3
H 1.09892471 +1 119.1701648 +1 -179.9950680 +1 5 4 6
H 1.08948219 +1 120.2259950 +1 -179.9943395 +1 6 5 4
O 1.34977007 +1 118.8334985 +1 179.8857527 +1 9 8 4
H 1.09221776 +1 118.0805644 +1 -179.9497131 +1 2 1 3
H 0.99413469 +1 112.8014791 +1 0.0057892 +1 12 9 8
H 1.09065856 +1 119.9177195 +1 179.9093698 +1 1 2 3