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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C3H6O3 (1,3,5-Trioxane)
1A1 C1
1910171554
InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2 INChIKey=BGJSXRVXTHVRSN-UHFFFAOYSA-N
wB97X-D/aug-cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4569 |
0.0507 |
|
1.2256 |
-0.7878 |
0.0507 |
| C2 |
-1.2617 |
-0.7285 |
0.0507 |
|
-1.2950 |
-0.6675 |
0.0507 |
| C3 |
1.2617 |
-0.7285 |
0.0507 |
|
0.0694 |
1.4553 |
0.0507 |
| O4 |
-1.2586 |
0.7267 |
-0.0580 |
|
-0.0693 |
-1.4517 |
-0.0580 |
| O5 |
1.2586 |
0.7267 |
-0.0580 |
|
1.2918 |
0.6659 |
-0.0580 |
| O6 |
0.0000 |
-1.4533 |
-0.0580 |
|
-1.2226 |
0.7858 |
-0.0580 |
| H7 |
0.0000 |
2.0871 |
-0.7913 |
|
1.7557 |
-1.1285 |
-0.7913 |
| H8 |
0.0000 |
2.0103 |
0.9513 |
|
1.6911 |
-1.0870 |
0.9513 |
| H9 |
-1.8075 |
-1.0436 |
-0.7913 |
|
-1.8552 |
-0.9562 |
-0.7913 |
| H10 |
-1.7410 |
-1.0052 |
0.9513 |
|
-1.7869 |
-0.9210 |
0.9513 |
| H11 |
1.8075 |
-1.0436 |
-0.7913 |
|
0.0995 |
2.0848 |
-0.7913 |
| H12 |
1.7410 |
-1.0052 |
0.9513 |
|
0.0958 |
2.0080 |
0.9513 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.5235 |
2.5235 |
1.4592 |
1.4592 |
2.9123 |
1.0517 |
1.0571 |
3.1982 |
3.1471 |
3.1982 |
3.1471 |
| C2 |
2.5235 |
| 2.5235 |
1.4592 |
2.9123 |
1.4592 |
3.1982 |
3.1471 |
1.0517 |
1.0571 |
3.1982 |
3.1471 |
| C3 |
2.5235 |
2.5235 |
| 2.9123 |
1.4592 |
1.4592 |
3.1982 |
3.1471 |
3.1982 |
3.1471 |
1.0517 |
1.0571 |
| O4 |
1.4592 |
1.4592 |
2.9123 |
| 2.5173 |
2.5173 |
1.9932 |
2.0617 |
1.9932 |
2.0617 |
3.6156 |
3.6077 |
| O5 |
1.4592 |
2.9123 |
1.4592 |
2.5173 |
| 2.5173 |
1.9932 |
2.0617 |
3.6156 |
3.6077 |
1.9932 |
2.0617 |
| O6 |
2.9123 |
1.4592 |
1.4592 |
2.5173 |
2.5173 |
| 3.6156 |
3.6077 |
1.9932 |
2.0617 |
1.9932 |
2.0617 |
| H7 |
1.0517 |
3.1982 |
3.1982 |
1.9932 |
1.9932 |
3.6156 |
| 1.7443 |
3.6150 |
3.9535 |
3.6150 |
3.9535 |
| H8 |
1.0571 |
3.1471 |
3.1471 |
2.0617 |
2.0617 |
3.6077 |
1.7443 |
| 3.9535 |
3.4819 |
3.9535 |
3.4819 |
| H9 |
3.1982 |
1.0517 |
3.1982 |
1.9932 |
3.6156 |
1.9932 |
3.6150 |
3.9535 |
| 1.7443 |
3.6150 |
3.9535 |
| H10 |
3.1471 |
1.0571 |
3.1471 |
2.0617 |
3.6077 |
2.0617 |
3.9535 |
3.4819 |
1.7443 |
| 3.9535 |
3.4819 |
| H11 |
3.1982 |
3.1982 |
1.0517 |
3.6156 |
1.9932 |
1.9932 |
3.6150 |
3.9535 |
3.6150 |
3.9535 |
| 1.7443 |
| H12 |
3.1471 |
3.1471 |
1.0571 |
3.6077 |
2.0617 |
2.0617 |
3.9535 |
3.4819 |
3.9535 |
3.4819 |
1.7443 |
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Maximum atom distance is 3.9535Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O4 |
C2 |
119.692 |
|
C1 |
O5 |
C3 |
119.692 |
|
C2 |
O6 |
C3 |
119.692 |
|
O4 |
C1 |
O5 |
119.210 |
|
O4 |
C2 |
O6 |
119.210 |
|
O5 |
C3 |
O6 |
119.210 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O4 |
C1 |
H7 |
103.901 |
|
O4 |
C1 |
H8 |
108.993 |
|
O4 |
C2 |
H9 |
103.901 |
|
O4 |
C2 |
H10 |
108.993 |
|
O5 |
C1 |
H7 |
103.901 |
|
O5 |
C1 |
H8 |
108.993 |
|
O5 |
C3 |
H11 |
103.901 |
|
O5 |
C3 |
H12 |
108.993 |
|
O6 |
C2 |
H9 |
103.901 |
|
O6 |
C2 |
H10 |
108.993 |
|
O6 |
C3 |
H11 |
103.901 |
|
O6 |
C3 |
H12 |
108.993 |
|
H7 |
C1 |
H8 |
111.618 |
|
H9 |
C2 |
H10 |
111.618 |
|
H11 |
C3 |
H12 |
111.618 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.