Accuracy

dimethyl hydrogen phosphate   1996 Dimethyl hydrogen phosphate

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    #  Species Formula
  1986 Di-isopropyl ethylphosphonateC8H19O3P
  1987 Tri-isopropyl phosphiteC9H21O3P
  1988 Methyl phosphate anionCH4O4P
  1989 Methyl phosphateCH5O4P
  1990 Ethylene phosphate anion (Geo)C2H4O4P
  1991 Ethylene phosphate anionC2H4O4P
  1992 (C2H4)PO4HC2H5O4P
  1993 Ethylene phosphateC2H5O4P
  1994 Dimethyl phosphate anion (Geo)C2H6O4P
  1995 Dimethyl phosphate anionC2H6O4P
  1996 Dimethyl hydrogen phosphate C2H7O4P
  1997 Dimethyl hydrogen phosphate (Geo)C2H7O4P
  1998 Methyl ethyl phosphate anionC3H8O4P
  1999 Trimethyl phosphate (Geo)C3H9O4P
  2000 Trimethyl phosphateC3H9O4P
  2001 Triethyl phosphateC6H15O4P
  2002 Li(I)O4P (CEJQAJ) (Geo)H22LiC8O4P
  2003 Tri-n-butyl phosphateC12H27O4P
  2004 Triphenyl phosphateC18H15O4P
  2005 PO(OCN)3C3N3O4P
  2006 PO(OCN)3 (Geo)C3N3O4P


ΔHf: -247.0 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Dimethyl hydrogen phosphate
 H=-247.0 HR=PW91D
  P     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.45602106 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.63773593 +1   99.9162322 +1    0.0000000 +0     1     2     0
  C     2.64629032 +1   98.7638257 +1  121.7877195 +1     1     2     3
  O     1.44375018 +1   31.7286801 +1  136.0670836 +1     3     1     2
  O     1.60092126 +1  116.7615647 +1  138.5056122 +1     1     2     4
  O     1.44241739 +1   31.6022458 +1  138.4529253 +1     4     1     2
  H     1.09923380 +1  100.0253978 +1  116.8823141 +1     3     1     5
  H     1.10419436 +1  130.3213152 +1 -126.9730733 +1     3     1     8
  H     1.09888431 +1   95.1510089 +1 -121.1887625 +1     3     1     9
  H     1.10448087 +1  130.1295934 +1  -13.2240481 +1     4     1     7
  H     1.09897963 +1  100.9527739 +1  127.9044738 +1     4     1    11
  H     1.09881212 +1   94.4177233 +1  111.7930851 +1     4     1    12
  H     1.02687862 +1  108.1362114 +1  -54.1859028 +1     6     1     2