Accuracy
di-isopropyl ethylphosphonate
1407 Di-isopropyl ethylphosphonate
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Geometry predicted using PM7
ΔHf: -236.4 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.
Di-isopropyl ethylphosphonate
H=-236.4 HR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.60559948 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.42441001 +1 131.1426586 +1 0.0000000 +0 2 1 0
C 1.53264423 +1 111.0752715 +1 -83.9168710 +1 3 2 1
O 1.46801157 +1 115.9637789 +1 -52.2160905 +1 1 2 3
C 1.85022762 +1 95.5050211 +1 179.0630617 +1 1 2 3
C 1.54243016 +1 117.7673070 +1 -63.4572374 +1 6 1 2
O 1.60622158 +1 106.1842155 +1 78.5716777 +1 1 2 3
C 1.44243844 +1 124.4934796 +1 -98.0755217 +1 8 1 2
C 1.53881487 +1 100.6177044 +1 150.6147283 +1 9 8 1
C 1.52704201 +1 117.4609167 +1 45.8926426 +1 3 2 1
C 1.53135565 +1 109.1351533 +1 -92.4602153 +1 9 8 1
H 1.12883101 +1 96.0451522 +1 161.9360538 +1 3 2 1
H 1.09399474 +1 110.8331851 +1 -161.2952227 +1 4 3 2
H 1.09552736 +1 112.1630153 +1 78.4641931 +1 4 3 2
H 1.09717610 +1 110.7831548 +1 -41.3426571 +1 4 3 2
H 1.13180493 +1 106.2687557 +1 173.8545524 +1 6 1 2
H 1.13188146 +1 106.7888619 +1 59.5634679 +1 6 1 2
H 1.09814137 +1 109.3169367 +1 -178.9466451 +1 7 6 1
H 1.10026470 +1 112.9644585 +1 61.7892386 +1 7 6 1
H 1.10038265 +1 113.1253316 +1 -59.6011374 +1 7 6 1
H 1.11417276 +1 114.2445540 +1 32.3579632 +1 9 8 1
H 1.09269928 +1 111.0259872 +1 179.4228033 +1 10 9 8
H 1.09634098 +1 110.8876926 +1 58.7775804 +1 10 9 8
H 1.09650556 +1 110.9317158 +1 -59.8026719 +1 10 9 8
H 1.09452178 +1 110.7646827 +1 164.9704479 +1 11 3 2
H 1.09923808 +1 111.5139952 +1 45.0956384 +1 11 3 2
H 1.09760569 +1 112.6506643 +1 -74.7522853 +1 11 3 2
H 1.09347450 +1 111.1373833 +1 -162.8797345 +1 12 9 8
H 1.09855728 +1 111.6064441 +1 76.9205188 +1 12 9 8
H 1.09667919 +1 111.1335185 +1 -42.4446502 +1 12 9 8