Accuracy

triphenyl phosphine oxide   1979 Triphenyl phosphine oxide

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    #  Species Formula
  1969 (CH3)3P=NEtC5H14NP
  1970 Trimethylphosphine-N-ethylimineC5H14NP
  1971 Hexamethylphosphorous triamideC6H18N3P
  1972 Tris(diethylamino)phosphineC12H30N3P
  1973 Li(I)N3P (GEDDOI) (Geo)H33LiC21N3P
  1974 Phosphorus oxideOP
  1975 Phosphorus oxide (Geo)OP
  1976 HPOHOP
  1977 Trimethylphosphine oxideC3H9OP
  1978 Triphenyl phosphine oxide (Geo)C18H15OP
  1979 Triphenyl phosphine oxide C18H15OP
  1980 Phosphorus dioxideO2P
  1981 HPO3HO3P
  1982 Methylphosphonic acidCH5O3P
  1983 Ethylphosphonic acidC2H7O3P
  1984 Trimethyl phosphiteC3H9O3P
  1985 Triethyl phosphiteC6H15O3P
  1986 Di-isopropyl ethylphosphonateC8H19O3P
  1987 Tri-isopropyl phosphiteC9H21O3P
  1988 Methyl phosphate anionCH4O4P
  1989 Methyl phosphateCH5O4P


ΔHf: 13.1 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
Triphenyl phosphine oxide
 H=13.1 HR=PW91D
  P     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.48875948 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.83933971 +1  113.2577242 +1    0.0000000 +0     1     2     0
  C     1.83937125 +1  113.3460059 +1  119.9577551 +1     1     2     3
  C     1.83926010 +1  113.2445955 +1  119.9453978 +1     1     2     4
  C     1.40449821 +1  122.3302349 +1 -150.2125652 +1     3     1     2
  C     1.39361638 +1  119.8207562 +1 -179.3007747 +1     6     3     1
  C     1.39324086 +1  120.4202565 +1   -0.1448768 +1     7     6     3
  C     1.39114172 +1  119.8799291 +1   -0.3347347 +1     8     7     6
  C     1.39595674 +1  120.4598763 +1    0.1663093 +1     9     8     7
  C     1.40462983 +1  122.2205116 +1 -151.2392861 +1     4     1     2
  C     1.39350716 +1  119.8151505 +1 -179.2534607 +1    11     4     1
  C     1.39326531 +1  120.4231346 +1   -0.1277226 +1    12    11     4
  C     1.39115613 +1  119.8767835 +1   -0.3484656 +1    13    12    11
  C     1.39607617 +1  120.4661523 +1    0.1653340 +1    14    13    12
  C     1.40466466 +1  122.2564157 +1 -152.4451419 +1     5     1     2
  C     1.39346486 +1  119.8186571 +1 -179.3540541 +1    16     5     1
  C     1.39337522 +1  120.4147210 +1   -0.1425218 +1    17    16     5
  C     1.39109858 +1  119.8833889 +1   -0.3174982 +1    18    17    16
  C     1.39613345 +1  120.4614115 +1    0.1607956 +1    19    18    17
  H     1.09508251 +1  122.5607613 +1 -179.3293636 +1     6     3     7
  H     1.08789359 +1  119.6672541 +1 -179.8037558 +1     7     6     8
  H     1.08830668 +1  120.0062912 +1 -179.7768209 +1     8     7     9
  H     1.08842237 +1  120.0049198 +1 -179.7354808 +1     9     8    10
  H     1.09950774 +1  117.8429296 +1 -179.1251267 +1    10     9     8
  H     1.09513719 +1  122.5621485 +1 -179.3067300 +1    11     4    12
  H     1.08789180 +1  119.6698290 +1 -179.8100217 +1    12    11    13
  H     1.08827679 +1  120.0110012 +1 -179.7678690 +1    13    12    14
  H     1.08838955 +1  120.0005111 +1 -179.7481575 +1    14    13    15
  H     1.09950436 +1  117.8557367 +1 -179.1495552 +1    15    14    13
  H     1.09507087 +1  122.5548679 +1 -179.2787348 +1    16     5    17
  H     1.08785643 +1  119.6775591 +1 -179.7896537 +1    17    16    18
  H     1.08830464 +1  119.9977350 +1 -179.7656552 +1    18    17    19
  H     1.08842202 +1  120.0106154 +1 -179.7324643 +1    19    18    20
  H     1.09963491 +1  117.8579689 +1 -179.1618160 +1    20    19    18