Accuracy

triethyl phosphate   1422 Triethyl phosphate

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    #  Species Formula
  1412 Ethylene phosphate anionC2H4O4P
  1413 (C2H4)PO4HC2H5O4P
  1414 Ethylene phosphateC2H5O4P
  1415 Dimethyl phosphate anion (Geo)C2H6O4P
  1416 Dimethyl phosphate anionC2H6O4P
  1417 Dimethyl hydrogen phosphateC2H7O4P
  1418 Dimethyl hydrogen phosphate (Geo)C2H7O4P
  1419 Methyl ethyl phosphate anionC3H8O4P
  1420 Trimethyl phosphate (Geo)C3H9O4P
  1421 Trimethyl phosphateC3H9O4P
  1422 Triethyl phosphate C6H15O4P
  1423 Tri-n-butyl phosphateC12H27O4P
  1424 Triphenyl phosphateC18H15O4P
  1425 PO(OCN)3C3N3O4P
  1426 PO(OCN)3 (Geo)C3N3O4P
  1427 (C2H4)(PO4H2)-OHC2H7O5P
  1428 (C2H4)(PO4H)-OMe, anionC3H8O5P
  1429 Phosphorus monofluoride (triplet)FP
  1430 CH2=P-FCH2FP
  1431 CH2=P-F (Geo)CH2FP
  1432 FPOOFP


ΔHf: -273.4 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.
  
 BONDS DENSITY LOCALISE
Triethyl phosphate
 H=-273.4 HR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  P     1.45846880 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.60556113 +1  119.2335074 +1    0.0000000 +0     2     1     0
  O     1.60536672 +1  119.2324279 +1  119.9108463 +1     2     1     3
  O     1.60534580 +1  119.2460476 +1 -119.9709832 +1     2     1     3
  C     1.44476452 +1  121.9376013 +1  -50.7034600 +1     3     2     1
  C     1.44467755 +1  121.9381705 +1  -49.5006698 +1     4     2     1
  C     1.44466956 +1  121.9620198 +1  -49.9875154 +1     5     2     1
  H     1.10534340 +1  116.1172358 +1  -33.8950604 +1     6     3     2
  H     1.11614066 +1   98.3219709 +1 -148.9250976 +1     6     3     2
  H     1.10536337 +1  116.1522058 +1  -33.5079165 +1     7     4     2
  H     1.11609176 +1   98.3605829 +1 -148.5911285 +1     7     4     2
  H     1.10536152 +1  116.1604570 +1  -33.4618867 +1     8     5     2
  H     1.11606238 +1   98.3719590 +1 -148.5443474 +1     8     5     2
  C     1.52609153 +1  110.1619852 +1   94.5657595 +1     6     3     2
  C     1.52611320 +1  110.0853220 +1   94.9016921 +1     7     4     2
  C     1.52608546 +1  110.0747513 +1   94.9455020 +1     8     5     2
  H     1.09858142 +1  112.0094700 +1  -81.7286968 +1    15     6     3
  H     1.09812574 +1  111.1570866 +1   37.7249669 +1    15     6     3
  H     1.09437390 +1  111.0044577 +1  157.8575382 +1    15     6     3
  H     1.09807976 +1  111.1551025 +1   37.6623124 +1    16     7     4
  H     1.09437112 +1  111.0097381 +1  157.7909977 +1    16     7     4
  H     1.09858119 +1  111.9955165 +1  -81.7946319 +1    16     7     4
  H     1.09860338 +1  111.9986242 +1  -81.6509011 +1    17     8     5
  H     1.09808468 +1  111.1556619 +1   37.8030469 +1    17     8     5
  H     1.09435233 +1  111.0098574 +1  157.9344166 +1    17     8     5