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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

CCD/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6448 -1.2362 0.0000   0.4013 -1.1692 -0.6448
O2 0.0127 -0.7824 1.2104   1.3988 -0.3471 0.0127
O3 0.0127 -0.7824 -1.2104   -0.8908 -1.1330 0.0127
C4 0.0127 0.6924 1.2591   0.9661 1.0636 0.0127
C5 0.0127 0.6924 -1.2591   -1.4156 0.2461 0.0127
C6 0.7184 1.2539 0.0000   -0.4071 1.1860 0.7184
H7 -0.5804 -2.3258 0.0000   0.7551 -2.1999 -0.5804
H8 -1.6981 -0.8982 0.0000   0.2916 -0.8496 -1.6981
H9 0.5384 0.9622 2.1809   1.7504 1.6181 0.5384
H10 -1.0246 1.0699 1.3043   0.8864 1.4354 -1.0246
H11 0.5384 0.9622 -2.1809   -2.3752 0.2021 0.5384
H12 -1.0246 1.0699 -1.3043   -1.5810 0.5886 -1.0246
H13 1.7604 0.9111 0.0000   -0.2958 0.8618 1.7604
H14 0.6929 2.3524 0.0000   -0.7637 2.2249 0.6929
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.4503 1.4503 2.3952 2.3952 2.8388 1.0916 1.1062 3.3150 2.6765 3.3150 2.6765 3.2243 3.8297
O2 1.4503 2.4208 1.4756 2.8763 2.4718 2.0492 2.0989 2.0645 2.1251 3.8498 3.2911 2.7180 3.4285
O3 1.4503 2.4208 2.8763 1.4756 2.4718 2.0492 2.0989 3.8498 3.2911 2.0645 2.1251 2.7180 3.4285
C4 2.3952 1.4756 2.8763 2.5181 1.5487 3.3237 2.6537 1.0950 1.1048 3.4903 2.7910 2.1651 2.1917
C5 2.3952 2.8763 1.4756 2.5181 1.5487 3.3237 2.6537 3.4903 2.7910 1.0950 1.1048 2.1651 2.1917
C6 2.8388 2.4718 2.4718 1.5487 1.5487 3.8081 3.2359 2.2077 2.1848 2.2077 2.1848 1.0970 1.0988
H7 1.0916 2.0492 2.0492 3.3237 3.3237 3.8081 1.8131 4.1012 3.6647 4.1012 3.6647 3.9947 4.8484
H8 1.1062 2.0989 2.0989 2.6537 2.6537 3.2359 1.8131 3.6358 2.4553 3.6358 2.4553 3.9032 4.0352
H9 3.3150 2.0645 3.8498 1.0950 3.4903 2.2077 4.1012 3.6358 1.7953 4.3618 3.8212 2.5005 2.5909
H10 2.6765 2.1251 3.2911 1.1048 2.7910 2.1848 3.6647 2.4553 1.7953 3.8212 2.6087 3.0794 2.5091
H11 3.3150 3.8498 2.0645 3.4903 1.0950 2.2077 4.1012 3.6358 4.3618 3.8212 1.7953 2.5005 2.5909
H12 2.6765 3.2911 2.1251 2.7910 1.1048 2.1848 3.6647 2.4553 3.8212 2.6087 1.7953 3.0794 2.5091
H13 3.2243 2.7180 2.7180 2.1651 2.1651 1.0970 3.9947 3.9032 2.5005 3.0794 2.5005 3.0794 1.7935
H14 3.8297 3.4285 3.4285 2.1917 2.1917 1.0988 4.8484 4.0352 2.5909 2.5091 2.5909 2.5091 1.7935
Maximum atom distance is 4.8484Å 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 109.891 C1 O3 C5 109.891
O2 C1 O3 113.151 O2 C4 C6 109.606
O3 C5 C6 109.606 C4 C6 C5 108.775
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H7 106.596 O2 C1 H8 109.639
O2 C4 H9 105.907 O2 C4 H10 110.054
O3 C1 H7 106.596 O3 C1 H8 109.639
O3 C5 H11 105.907 O3 C5 H12 110.054
C4 C6 H13 108.636 C4 C6 H14 110.603
C5 C6 H13 108.636 C5 C6 H14 110.603
C6 C4 H9 112.106 C6 C4 H10 109.709
C6 C5 H11 112.106 C6 C5 H12 109.709
H7 C1 H8 111.167 H9 C4 H10 109.392
H11 C5 H12 109.392 H13 C6 H14 109.537

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