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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

PBEPBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6278 -1.2015 0.0000   0.3860 -1.1378 -0.6278
O2 0.0183 -0.7713 1.1820   1.3672 -0.3507 0.0183
O3 0.0183 -0.7713 -1.1820   -0.8716 -1.1102 0.0183
C4 0.0183 0.6600 1.2442   0.9662 1.0248 0.0183
C5 0.0183 0.6600 -1.2442   -1.3903 0.2253 0.0183
C6 0.6889 1.2510 0.0000   -0.4019 1.1847 0.6889
H7 -0.5935 -2.3069 0.0000   0.7411 -2.1846 -0.5935
H8 -1.6936 -0.8395 0.0000   0.2697 -0.7950 -1.6936
H9 0.5511 0.9318 2.1764   1.7617 1.5816 0.5511
H10 -1.0346 1.0353 1.3255   0.9226 1.4062 -1.0346
H11 0.5511 0.9318 -2.1764   -2.3604 0.1832 0.5511
H12 -1.0346 1.0353 -1.3255   -1.5878 0.5546 -1.0346
H13 1.7645 0.9772 0.0000   -0.3139 0.9254 1.7645
H14 0.6112 2.3590 0.0000   -0.7579 2.2340 0.6112
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.4141 1.4141 2.3304 2.3304 2.7836 1.1060 1.1257 3.2677 2.6316 3.2677 2.6316 3.2356 3.7699
O2 1.4141 2.3641 1.4327 2.8170 2.4366 2.0321 2.0815 2.0429 2.0959 3.8032 3.2650 2.7393 3.3983
O3 1.4141 2.3641 2.8170 1.4327 2.4366 2.0321 2.0815 3.8032 3.2650 2.0429 2.0959 2.7393 3.3983
C4 2.3304 1.4327 2.8170 2.4885 1.5320 3.2749 2.5937 1.1076 1.1207 3.4726 2.8023 2.1675 2.1878
C5 2.3304 2.8170 1.4327 2.4885 1.5320 3.2749 2.5937 3.4726 2.8023 1.1076 1.1207 2.1675 2.1878
C6 2.7836 2.4366 2.4366 1.5320 1.5320 3.7820 3.1697 2.2040 2.1849 2.2040 2.1849 1.1098 1.1108
H7 1.1060 2.0321 2.0321 3.2749 3.2749 3.7820 1.8340 4.0665 3.6224 4.0665 3.6224 4.0429 4.8190
H8 1.1257 2.0815 2.0815 2.5937 2.5937 3.1697 1.8340 3.5936 2.3888 3.5936 2.3888 3.9063 3.9425
H9 3.2677 2.0429 3.8032 1.1076 3.4726 2.2040 4.0665 3.5936 1.8026 4.3529 3.8456 2.4922 2.6033
H10 2.6316 2.0959 3.2650 1.1207 2.8023 2.1849 3.6224 2.3888 1.8026 3.8456 2.6510 3.0976 2.4935
H11 3.2677 3.8032 2.0429 3.4726 1.1076 2.2040 4.0665 3.5936 4.3529 3.8456 1.8026 2.4922 2.6033
H12 2.6316 3.2650 2.0959 2.8023 1.1207 2.1849 3.6224 2.3888 3.8456 2.6510 1.8026 3.0976 2.4935
H13 3.2356 2.7393 2.7393 2.1675 2.1675 1.1098 4.0429 3.9063 2.4922 3.0976 2.4922 3.0976 1.7999
H14 3.7699 3.3983 3.3983 2.1878 2.1878 1.1108 4.8190 3.9425 2.6033 2.4935 2.6033 2.4935 1.7999
Maximum atom distance is 4.8190Å 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 109.888 C1 O3 C5 109.888
O2 C1 O3 113.423 O2 C4 C6 110.494
O3 C5 C6 110.494 C4 C6 C5 108.612
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H7 106.850 O2 C1 H8 109.560
O2 C4 H9 106.361 O2 C4 H10 109.736
O3 C1 H7 106.850 O3 C1 H8 109.560
O3 C5 H11 106.361 O3 C5 H12 109.736
C4 C6 H13 109.211 C4 C6 H14 110.742
C5 C6 H13 109.211 C5 C6 H14 110.742
C6 C4 H9 112.225 C6 C4 H10 109.936
C6 C5 H11 112.225 C6 C5 H12 109.936
H7 C1 H8 110.532 H9 C4 H10 107.988
H11 C5 H12 107.988 H13 C6 H14 108.297

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