PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
p-toluidine
526 p-Toluidine
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ΔHf: 10.0 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
p-Toluidine
H=9.99 HR=NIST S=82.93 CP=30.16
N -0.00671782 +1 0.00010712 +1 -0.02655385 +1
C 1.34445163 +1 -0.35359480 +1 -0.10542549 +1
C 1.71602608 +1 -1.70934667 +1 -0.11785882 +1
C 3.06294330 +1 -2.05104662 +1 -0.12099420 +1
C 4.04989047 +1 -1.06333425 +1 -0.11627846 +1
C 3.67345051 +1 0.28303193 +1 -0.10297640 +1
C 2.33370871 +1 0.64671589 +1 -0.09962871 +1
C 5.49606117 +1 -1.42854859 +1 -0.12066916 +1
H -0.26114974 +1 0.93565800 +1 -0.26478631 +1
H -0.68603281 +1 -0.68914498 +1 -0.27332017 +1
H 0.95657461 +1 -2.48428611 +1 -0.11272288 +1
H 3.34709873 +1 -3.10241395 +1 -0.12709074 +1
H 4.43983436 +1 1.05701406 +1 -0.09492963 +1
H 2.05136774 +1 1.69413986 +1 -0.08020286 +1
H 6.01067389 +1 -1.01864140 +1 -1.00205048 +1
H 6.00881926 +1 -1.03597952 +1 0.76981456 +1
H 5.65832737 +1 -2.51418201 +1 -0.13129886 +1