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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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.
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.