PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
diphenyl sulfone
2163 Diphenyl sulfone
(Previous)
(Back)
(Next)
ΔHf: -28.4 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
Diphenyl sulfone
H=-28.38 HR=NIST
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39427929 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.39402487 +1 119.9607439 +1 0.0000000 +0 2 1 0
C 1.39401908 +1 120.0543681 +1 -0.4479942 +1 3 2 1
C 1.39427649 +1 120.0006778 +1 0.4392233 +1 4 3 2
C 1.39262851 +1 119.8634337 +1 -0.4883112 +1 1 2 3
S 1.76736321 +1 119.8777983 +1 -178.5115001 +1 6 1 2
O 1.44872375 +1 107.6691375 +1 -23.4851261 +1 7 6 1
O 1.44860634 +1 107.6882413 +1 -156.3547123 +1 7 6 1
C 1.76789672 +1 102.9707815 +1 90.0344243 +1 7 6 1
C 1.39261861 +1 119.7982969 +1 -91.0048349 +1 10 7 6
C 1.39271606 +1 119.8854572 +1 89.3271488 +1 10 7 6
C 1.39429674 +1 119.8073338 +1 -179.0247591 +1 12 10 7
C 1.39402419 +1 120.0020168 +1 -0.4548617 +1 13 12 10
C 1.39440911 +1 119.8264983 +1 179.0126036 +1 11 10 7
H 1.09565496 +1 119.2198738 +1 178.7622062 +1 1 2 3
H 1.08764698 +1 119.9735530 +1 179.8128722 +1 2 1 6
H 1.08878371 +1 119.9921493 +1 179.8133850 +1 3 2 1
H 1.08772632 +1 120.0337717 +1 -179.3070233 +1 4 3 2
H 1.09552788 +1 119.2482543 +1 -178.6418151 +1 5 4 3
H 1.09550259 +1 120.9689371 +1 -1.7780634 +1 11 10 7
H 1.09528439 +1 120.9745404 +1 1.8035839 +1 12 10 7
H 1.08778977 +1 119.9494292 +1 179.8564589 +1 13 12 10
H 1.08876411 +1 119.9693686 +1 179.8721719 +1 14 13 12
H 1.08773120 +1 119.9464056 +1 -179.8503870 +1 15 11 10