Accuracy
(c2h4)(po4h2)-oh
2007 (C2H4)(PO4H2)-OH
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Geometry predicted using PM7
ΔHf: -286.3 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
(C2H4)(PO4H2)-OH
H=-286.3 HR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.60809511 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.71509177 +1 90.4648895 +1 0.0000000 +0 1 2 0
O 1.61642647 +1 114.4908142 +1 -90.3216105 +1 1 2 3
O 1.63252163 +1 123.8169810 +1 -177.5852575 +1 1 2 4
O 1.65081703 +1 89.8557503 +1 85.3602423 +1 1 2 5
H 1.03056609 +1 109.1628992 +1 -3.7554280 +1 2 1 3
H 1.01993668 +1 111.3592200 +1 91.1284567 +1 4 1 2
H 1.02604036 +1 107.4746918 +1 109.6901296 +1 6 1 2
C 1.40764245 +1 116.7699081 +1 121.7184681 +1 3 1 2
C 1.43410638 +1 116.7364926 +1 -87.5089568 +1 5 1 2
H 1.10536738 +1 107.2820540 +1 121.2056837 +1 10 3 1
H 1.10533376 +1 107.2252490 +1 117.3993241 +1 10 3 12
H 1.10499106 +1 106.2669223 +1 117.4773320 +1 11 5 1
H 1.10521837 +1 104.7931175 +1 116.2882829 +1 11 5 14