PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
m-cresol
788 m-Cresol
(Previous)
(Back)
(Next)
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-Cresol
H=-31.94 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39399059 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39803518 +1 118.2667127 +1 0.0000000 +0 2 1 0
C 1.39653374 +1 120.0491740 +1 -0.0036464 +1 3 2 1
C 1.39631031 +1 120.3639628 +1 -0.0072780 +1 4 3 2
C 1.38893465 +1 120.7516263 +1 0.0114030 +1 5 4 3
C 1.49118587 +1 119.3475635 +1 -179.9822019 +1 3 2 4
O 1.35886092 +1 122.1832432 +1 -179.9863719 +1 1 2 3
H 1.08279499 +1 121.1258159 +1 179.9966930 +1 2 1 3
H 1.08597136 +1 120.0334839 +1 -179.9956194 +1 4 3 5
H 1.09030055 +1 119.5765631 +1 -179.9968537 +1 5 4 6
H 1.08553400 +1 122.0827930 +1 -179.9896661 +1 6 5 4
H 1.10039167 +1 111.2501888 +1 -59.4737276 +1 7 3 2
H 1.10038826 +1 111.2303522 +1 119.4141946 +1 7 3 13
H 1.09821933 +1 112.8403308 +1 120.2931066 +1 7 3 14
H 0.98683018 +1 112.2410255 +1 -0.0026023 +1 8 1 2