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Geometry for C4H8O2 (1,3-Dioxane) 1A' CS

1910171554
InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2 INChIKey=VDFVNEFVBPFDSB-UHFFFAOYSA-N

LSDA/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6202 -1.1791 0.0000   0.3834 -1.1151 -0.6202
O2 0.0180 -0.7598 1.1626   1.3464 -0.3405 0.0180
O3 0.0180 -0.7598 -1.1626   -0.8524 -1.0965 0.0180
C4 0.0180 0.6470 1.2240   0.9472 1.0098 0.0180
C5 0.0180 0.6470 -1.2240   -1.3679 0.2139 0.0180
C6 0.6903 1.2282 0.0000   -0.3993 1.1614 0.6903
H7 -0.6129 -2.2866 0.0000   0.7434 -2.1624 -0.6129
H8 -1.6816 -0.7907 0.0000   0.2571 -0.7477 -1.6816
H9 0.5298 0.9313 2.1657   1.7452 1.5848 0.5298
H10 -1.0409 1.0193 1.2796   0.8787 1.3799 -1.0409
H11 0.5298 0.9313 -2.1657   -2.3508 0.1766 0.5298
H12 -1.0409 1.0193 -1.2796   -1.5415 0.5479 -1.0409
H13 1.7625 0.9361 0.0000   -0.3043 0.8852 1.7625
H14 0.6298 2.3377 0.0000   -0.7600 2.2107 0.6298
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3909 1.3909 2.2892 2.2892 2.7409 1.1075 1.1302 3.2352 2.5783 3.2352 2.5783 3.1861 3.7323
O2 1.3909 2.3251 1.4081 2.7704 2.3991 2.0201 2.0594 2.0317 2.0736 3.7681 3.2016 2.6964 3.3645
O3 1.3909 2.3251 2.7704 1.4081 2.3991 2.0201 2.0594 3.7681 3.2016 2.0317 2.0736 2.6964 3.3645
C4 2.2892 1.4081 2.7704 2.4481 1.5126 3.2408 2.5404 1.1088 1.1238 3.4399 2.7437 2.1506 2.1750
C5 2.2892 2.7704 1.4081 2.4481 1.5126 3.2408 2.5404 3.4399 2.7437 1.1088 1.1238 2.1506 2.1750
C6 2.7409 2.3991 2.3991 1.5126 1.5126 3.7486 3.1148 2.1918 2.1630 2.1918 2.1630 1.1112 1.1111
H7 1.1075 2.0201 2.0201 3.2408 3.2408 3.7486 1.8384 4.0436 3.5706 4.0436 3.5706 4.0035 4.7883
H8 1.1302 2.0594 2.0594 2.5404 2.5404 3.1148 1.8384 3.5419 2.3073 3.5419 2.3073 3.8527 3.8896
H9 3.2352 2.0317 3.7681 1.1088 3.4399 2.1918 4.0436 3.5419 1.8055 4.3313 3.7875 2.4919 2.5842
H10 2.5783 2.0736 3.2016 1.1238 2.7437 2.1630 3.5706 2.3073 1.8055 3.7875 2.5592 3.0828 2.4833
H11 3.2352 3.7681 2.0317 3.4399 1.1088 2.1918 4.0436 3.5419 4.3313 3.7875 1.8055 2.4919 2.5842
H12 2.5783 3.2016 2.0736 2.7437 1.1238 2.1630 3.5706 2.3073 3.7875 2.5592 1.8055 3.0828 2.4833
H13 3.1861 2.6964 2.6964 2.1506 2.1506 1.1112 4.0035 3.8527 2.4919 3.0828 2.4919 3.0828 1.8020
H14 3.7323 3.3645 3.3645 2.1750 2.1750 1.1111 4.7883 3.8896 2.5842 2.4833 2.5842 2.4833 1.8020
Maximum atom distance is 4.7883Å between atoms H7 and H14.
picture of 1,3-Dioxane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 C4 109.737 C1 O3 C5 109.737
O2 C1 O3 113.401 O2 C4 C6 110.395
O3 C5 C6 110.395 C4 C6 C5 108.039
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H7 107.368 O2 C1 H8 109.101
O2 C4 H9 107.050 O2 C4 H10 109.454
O3 C1 H7 107.368 O3 C1 H8 109.101
O3 C5 H11 107.050 O3 C5 H12 109.454
C4 C6 H13 109.140 C4 C6 H14 111.063
C5 C6 H13 109.140 C5 C6 H14 111.063
C6 C4 H9 112.555 C6 C4 H10 109.366
C6 C5 H11 112.555 C6 C5 H12 109.366
H7 C1 H8 110.476 H9 C4 H10 107.938
H11 C5 H12 107.938 H13 C6 H14 108.363

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.