PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
5-chloro-8-bromo-8-hydroxyquinoline
4185 5-Chloro-8-bromo-8-hydroxyquinoline
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ΔHf: -3.5 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.
SHIFT=10 PM7
5-Chloro-8-bromo-8-hydroxyquinoline
H=-3.47 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.37938289 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.40828956 +1 120.6722759 +1 0.0000000 +0 2 1 0
C 1.37176460 +1 119.1249245 +1 -0.0045897 +1 3 2 1
C 1.41500370 +1 122.9334644 +1 0.0062610 +1 4 3 2
C 1.43667521 +1 120.1185159 +1 -0.0058910 +1 1 2 3
N 1.37245094 +1 117.5489503 +1 -179.9910467 +1 6 1 2
C 1.32006866 +1 118.4552831 +1 179.9907156 +1 7 6 1
C 1.42797784 +1 122.6868947 +1 0.0001857 +1 8 7 6
C 1.42381560 +1 125.2637817 +1 179.9974497 +1 5 4 3
Cl 1.70480785 +1 118.4278343 +1 -179.9968071 +1 4 3 2
O 1.34260395 +1 118.6648077 +1 179.9937062 +1 1 2 3
Br 1.88137637 +1 119.7574753 +1 179.9962504 +1 2 1 6
H 1.09561060 +1 119.8176955 +1 -179.9979612 +1 3 2 1
H 1.09796374 +1 116.7658839 +1 -179.9944810 +1 8 7 6
H 1.08783563 +1 119.1057876 +1 179.9976934 +1 9 8 7
H 1.09226170 +1 119.6243441 +1 0.0127617 +1 10 5 4
H 1.00765448 +1 110.7410102 +1 179.9956358 +1 12 1 2