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

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

B1B95/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.6207 -1.1911 0.0000   -1.1911 -0.6206 0.0109
O2 0.0159 -0.7600 1.1643   -0.7600 0.0363 1.1639
O3 0.0159 -0.7600 -1.1643   -0.7600 -0.0045 -1.1644
C4 0.0159 0.6530 1.2318   0.6530 0.0376 1.2313
C5 0.0159 0.6530 -1.2318   0.6530 -0.0057 -1.2318
C6 0.6906 1.2363 0.0000   1.2363 0.6905 -0.0121
H7 -0.5903 -2.2794 0.0000   -2.2793 -0.5903 0.0104
H8 -1.6681 -0.8340 0.0000   -0.8339 -1.6679 0.0293
H9 0.5331 0.9228 2.1535   0.9228 0.5709 2.1438
H10 -1.0219 1.0187 1.2998   1.0188 -0.9989 1.3176
H11 0.5331 0.9228 -2.1535   0.9228 0.4953 -2.1625
H12 -1.0219 1.0187 -1.2998   1.0188 -1.0445 -1.2817
H13 1.7467 0.9548 0.0000   0.9548 1.7464 -0.0307
H14 0.6237 2.3285 0.0000   2.3285 0.6236 -0.0109
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3953 1.3953 2.3072 2.3072 2.7589 1.0887 1.1066 3.2307 2.5950 3.2307 2.5950 3.1952 3.7331
O2 1.3953 2.3286 1.4146 2.7817 2.4075 2.0079 2.0487 2.0194 2.0638 3.7560 3.2114 2.7003 3.3562
O3 1.3953 2.3286 2.7817 1.4146 2.4075 2.0079 2.0487 3.7560 3.2114 2.0194 2.0638 2.7003 3.3562
C4 2.3072 1.4146 2.7817 2.4635 1.5207 3.2378 2.5621 1.0908 1.1025 3.4351 2.7604 2.1456 2.1666
C5 2.3072 2.7817 1.4146 2.4635 1.5207 3.2378 2.5621 3.4351 2.7604 1.0908 1.1025 2.1456 2.1666
C6 2.7589 2.4075 2.4075 1.5207 1.5207 3.7417 3.1384 2.1819 2.1609 2.1819 2.1609 1.0930 1.0943
H7 1.0887 2.0079 2.0079 3.2378 3.2378 3.7417 1.8030 4.0191 3.5712 4.0191 3.5712 3.9901 4.7651
H8 1.1066 2.0487 2.0487 2.5621 2.5621 3.1384 1.8030 3.5453 2.3536 3.5453 2.3536 3.8549 3.9056
H9 3.2307 2.0194 3.7560 1.0908 3.4351 2.1819 4.0191 3.5453 1.7765 4.3070 3.7885 2.4721 2.5733
H10 2.5950 2.0638 3.2114 1.1025 2.7604 2.1609 3.5712 2.3536 1.7765 3.7885 2.5996 3.0592 2.4725
H11 3.2307 3.7560 2.0194 3.4351 1.0908 2.1819 4.0191 3.5453 4.3070 3.7885 1.7765 2.4721 2.5733
H12 2.5950 3.2114 2.0638 2.7604 1.1025 2.1609 3.5712 2.3536 3.7885 2.5996 1.7765 3.0592 2.4725
H13 3.1952 2.7003 2.7003 2.1456 2.1456 1.0930 3.9901 3.8549 2.4721 3.0592 2.4721 3.0592 1.7743
H14 3.7331 3.3562 3.3562 2.1666 2.1666 1.0943 4.7651 3.9056 2.5733 2.4725 2.5733 2.4725 1.7743
Maximum atom distance is 4.7651Å 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 110.389 C1 O3 C5 110.389
O2 C1 O3 113.124 O2 C4 C6 110.154
O3 C5 C6 110.154 C4 C6 C5 108.187
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H7 107.224 O2 C1 H8 109.400
O2 C4 H9 106.700 O2 C4 H10 109.530
O3 C1 H7 107.224 O3 C1 H8 109.400
O3 C5 H11 106.700 O3 C5 H12 109.530
C4 C6 H13 109.260 C4 C6 H14 110.840
C5 C6 H13 109.260 C5 C6 H14 110.840
C6 C4 H9 112.285 C6 C4 H10 109.898
C6 C5 H11 112.285 C6 C5 H12 109.898
H7 C1 H8 110.427 H9 C4 H10 108.185
H11 C5 H12 108.185 H13 C6 H14 108.428

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