PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
m-iodotoluene
5835 m-Iodotoluene
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ΔHf: 31.9 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
m-Iodotoluene
H=31.9 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39075579 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39133182 +1 121.7274345 +1 0.0000000 +0 2 1 0
C 1.39730925 +1 119.0793529 +1 0.0201428 +1 3 2 1
C 1.39840874 +1 119.8277233 +1 -0.0105049 +1 4 3 2
C 1.39117401 +1 120.1838030 +1 -0.0059924 +1 5 4 3
I 2.11570562 +1 119.2269461 +1 -179.9910213 +1 2 1 3
H 2.15036831 +1 130.8838907 +1 -147.1663083 +1 4 3 5
H 1.77062652 +1 65.6736238 +1 -112.5592524 +1 8 4 3
C 1.10070323 +1 40.1976729 +1 33.6380857 +1 8 4 9
H 1.08850778 +1 119.8201953 +1 179.9984440 +1 5 4 6
H 1.08993013 +1 119.9460876 +1 -179.9940516 +1 6 5 4
H 1.09858300 +1 106.9264786 +1 123.8482764 +1 10 8 4
H 1.08936967 +1 121.6152203 +1 179.9880828 +1 3 2 4
H 1.08914262 +1 121.9479157 +1 179.9858723 +1 1 2 3