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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

mPW1PW91/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6227 -1.2421 0.0000   0.4070 -1.1736 -0.6227
O2 0.0139 -0.7695 1.1911   1.3775 -0.3368 0.0139
O3 0.0139 -0.7695 -1.1911   -0.8733 -1.1173 0.0139
C4 0.0139 0.6850 1.2466   0.9533 1.0556 0.0139
C5 0.0139 0.6850 -1.2466   -1.4022 0.2387 0.0139
C6 0.6893 1.2517 0.0000   -0.4101 1.1826 0.6893
H7 -0.5304 -2.3231 0.0000   0.7612 -2.1949 -0.5304
H8 -1.6797 -0.9273 0.0000   0.3038 -0.8761 -1.6797
H9 0.5434 0.9450 2.1621   1.7332 1.6012 0.5434
H10 -1.0238 1.0451 1.3214   0.9061 1.4204 -1.0238
H11 0.5434 0.9450 -2.1621   -2.3524 0.1844 0.5434
H12 -1.0238 1.0451 -1.3214   -1.5909 0.5545 -1.0238
H13 1.7434 0.9596 0.0000   -0.3144 0.9067 1.7434
H14 0.6381 2.3460 0.0000   -0.7687 2.2165 0.6381
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.4309 1.4309 2.3818 2.3818 2.8179 1.0849 1.1029 3.2891 2.6718 3.2891 2.6718 3.2320 3.8032
O2 1.4309 2.3822 1.4555 2.8386 2.4413 2.0320 2.0766 2.0403 2.0944 3.8032 3.2684 2.7202 3.3934
O3 1.4309 2.3822 2.8386 1.4555 2.4413 2.0320 2.0766 3.8032 3.2684 2.0403 2.0944 2.7202 3.3934
C4 2.3818 1.4555 2.8386 2.4932 1.5268 3.3014 2.6498 1.0891 1.1010 3.4594 2.7931 2.1495 2.1686
C5 2.3818 2.8386 1.4555 2.4932 1.5268 3.3014 2.6498 3.4594 2.7931 1.0891 1.1010 2.1495 2.1686
C6 2.8179 2.4413 2.4413 1.5268 1.5268 3.7772 3.2187 2.1886 2.1734 2.1886 2.1734 1.0938 1.0956
H7 1.0849 2.0320 2.0320 3.3014 3.3014 3.7772 1.8081 4.0631 3.6517 4.0631 3.6517 3.9933 4.8132
H8 1.1029 2.0766 2.0766 2.6498 2.6498 3.2187 1.8081 3.6225 2.4631 3.6225 2.4631 3.9087 4.0109
H9 3.2891 2.0403 3.8032 1.0891 3.4594 2.1886 4.0631 3.6225 1.7813 4.3243 3.8212 2.4729 2.5781
H10 2.6718 2.0944 3.2684 1.1010 2.7931 2.1734 3.6517 2.4631 1.7813 3.8212 2.6429 3.0677 2.4901
H11 3.2891 3.8032 2.0403 3.4594 1.0891 2.1886 4.0631 3.6225 4.3243 3.8212 1.7813 2.4729 2.5781
H12 2.6718 3.2684 2.0944 2.7931 1.1010 2.1734 3.6517 2.4631 3.8212 2.6429 1.7813 3.0677 2.4901
H13 3.2320 2.7202 2.7202 2.1495 2.1495 1.0938 3.9933 3.9087 2.4729 3.0677 2.4729 3.0677 1.7731
H14 3.8032 3.3934 3.3934 2.1686 2.1686 1.0956 4.8132 4.0109 2.5781 2.4901 2.5781 2.4901 1.7731
Maximum atom distance is 4.8132Å 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 111.210 C1 O3 C5 111.210
O2 C1 O3 112.699 O2 C4 C6 109.864
O3 C5 C6 109.864 C4 C6 C5 109.460
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H7 106.934 O2 C1 H8 109.397
O2 C4 H9 105.701 O2 C4 H10 109.235
O3 C1 H7 106.934 O3 C1 H8 109.397
O3 C5 H11 105.701 O3 C5 H12 109.235
C4 C6 H13 109.098 C4 C6 H14 110.492
C5 C6 H13 109.098 C5 C6 H14 110.492
C6 C4 H9 112.500 C6 C4 H10 110.551
C6 C5 H11 112.500 C6 C5 H12 110.551
H7 C1 H8 111.467 H9 C4 H10 108.840
H11 C5 H12 108.840 H13 C6 H14 108.164

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