C3H6O3-1

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1,3-Dihydroxyacetone

Experimental GED+MW re structure <bib id="DorofeevaJPCA2007" />.

Conformer I (69 <math>\pm</math> 7 % @ 369 K, symmetry C2v)

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12 Conformer I C -0.0000000000 0.0167810127 -0.0000000000 O -0.0000000000 -1.1982289873 -0.0000000000 C -1.3140403405 0.7737149037 -0.0000000000 C 1.3140403405 0.7737149037 -0.0000000000 O -2.3951138489 -0.1049881912 0.0000000000 O 2.3951138489 -0.1049881912 0.0000000000 H -1.3320260594 1.4296098370 0.8773800764 H -1.3320260594 1.4296098370 -0.8773800764 H 1.3320260594 1.4296098370 -0.8773800764 H 1.3320260594 1.4296098370 0.8773800764 H -2.0228467736 -0.9969942391 0.0000000000 H 2.0228467736 -0.9969942391 0.0000000000

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Conformer II (11 % @ 369 K, symmetry Cs)

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12 Conformer II C 0.0200203306 -0.4626647853 -0.0000000000 O 0.6562585572 -1.4950963675 0.0000000000 C -1.4984576786 -0.5050699819 -0.0000000000 C 0.7382579885 0.8713751979 -0.0000000000 O -1.9981145667 0.8134196063 0.0000000000 O 2.1180524054 0.6760575859 0.0000000000 H -1.8045094999 -1.0750398810 0.8817929419 H -1.8045094999 -1.0750398810 -0.8817929419 H 0.4032538217 1.4407896184 -0.8727477218 H 0.4032538217 1.4407896184 0.8727477218 H -2.9559107897 0.7870192141 -0.0000000000 H 2.2528108983 -0.2820014148 0.0000000000

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Conformer III (20 <math>\pm</math> 10 % @ 369 K, symmetry C1)

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12 Conformer III C -0.0293028512 -0.4599105240 -0.0128922705 O -0.6676229796 -1.4895948503 0.0432965717 C -0.7511564376 0.8742965654 -0.0366191562 C 1.4939488856 -0.4979762334 -0.0598278687 O -2.1290041570 0.6784804998 0.0074449184 O 2.0919267646 0.7771976858 -0.0024005216 H -0.4009378657 1.4750246330 0.8102225074 H -0.4388437305 1.4176406124 -0.9343577273 H 1.7692713874 -0.9484563528 -1.0138343176 H 1.8406726818 -1.1775609714 0.7208312090 H -2.2608056087 -0.2800562791 0.0383710116 H 2.1793510330 1.0469845337 0.9134453259

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